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[ CAS No. 16156-50-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16156-50-6
Chemical Structure| 16156-50-6
Structure of 16156-50-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16156-50-6 ]

CAS No. :16156-50-6 MDL No. :MFCD00674707
Formula : C7H16O3S Boiling Point : -
Linear Structure Formula :- InChI Key :URIRDRHUUFRHAS-UHFFFAOYSA-N
M.W : 180.27 Pubchem ID :12517373
Synonyms :

Calculated chemistry of [ 16156-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.81
TPSA : 51.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.8 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -2.69
Solubility : 0.366 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.818 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 16156-50-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16156-50-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 16156-50-6 ]

[ 16156-50-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 124-63-0 ]
  • [ 111-27-3 ]
  • [ 16156-50-6 ]
YieldReaction ConditionsOperation in experiment
99% With triethylamine In dichloromethane at 0 - 20℃; General procedure: Alcohols (50 mmol, 1 equiv.) and 11.08 mL Et3N (80 mmol, 1.6 equiv.) was dissolved in 60 mL CH2Cl2, and the solution was cooleddown to 0 °C, then 4.33 mL methanesulfonyl chloride (56 mmol, 1.12 equiv.) was introduced by syringe successively. The mixture is stirredfor 30 min at 0 °C, and then stirred overnight at room temperature. The organic layer is washed successively with 1M hydrochloric acid solution, saturated aqueous sodium bicarbonate solution, and brine. The organic layer is dried over Na2SO4, filtered, and concentrated under reduced pressure. The product was purified by column chromatography with silica gel (EtOAc: petroleum=1: 2).
Reference： [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 41, p. 7753 - 7759
[2] Journal of the American Chemical Society, 1985, vol. 107, # 18, p. 5210 - 5219
[3] Journal of Fluorine Chemistry, 2018, vol. 214, p. 35 - 41
[4] Journal of the Electrochemical Society, 2010, vol. 157, # 9, p. F124-F129
[5] European Journal of Organic Chemistry, 2018, vol. 2018, # 35, p. 4850 - 4856
[6] Canadian Journal of Chemistry, 1956, vol. 34, p. 757,760
[7] Journal of the American Chemical Society, 1954, vol. 76, p. 2984,2986
[8] Journal of Medicinal Chemistry, 1990, vol. 33, # 10, p. 2807 - 2813
[9] Tetrahedron Letters, 1990, vol. 31, # 17, p. 2457 - 2460
[10] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 8, p. 1201 - 1208
[11] Synthetic Communications, 1984, vol. 14, # 5, p. 469 - 476
[12] Green Chemistry, 2009, vol. 11, # 12, p. 1955 - 1960
[13] Physical Chemistry Chemical Physics, 2009, vol. 11, # 39, p. 8939 - 8948
[14] Catalysis Communications, 2010, vol. 11, # 5, p. 470 - 475
[15] Tetrahedron Letters, 2017, vol. 58, # 1, p. 59 - 62
  • 2
  • [ 75-75-2 ]
  • [ 16156-50-6 ]
YieldReaction ConditionsOperation in experiment
74% at 20℃; Inert atmosphere General procedure: Procedure A: To a solution of the sulfonic acid (0.164 mmol) in methylene chloride (1.5 mL) was added a 0.4M solution of 1 in methylene chloride dropwise (0.2 mL, 0.082 mmol). The reaction mixture was stirred under argon overnight and then concentrated under reduced pressure at room temperature. The residue was suspended in ether, washed with saturated sodium bicarbonate and brine, dried over sodium sulfate and concentrated under reduced pressure to yield the sulfonic esters below.
Reference： [1] Tetrahedron Letters, 2017, vol. 58, # 28, p. 2700 - 2702
  • 3
  • [ 65411-49-6 ]
  • [ 638-45-9 ]
  • [ 544-10-5 ]
  • [ 16156-50-6 ]
Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 11, p. 1872 - 1876
  • 4
  • [ 111-25-1 ]
  • [ 16156-50-6 ]
Reference： [1] Tetrahedron Letters, 2017, vol. 58, # 28, p. 2700 - 2702
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