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Chemistry
Organic Building Blocks
Aryls
benzyl
Benzenesulfonic acid monohydrate
Chemistry
Organic Building Blocks
Aryls
Sulfonic Acids Benzene Compounds
benzyl

[ CAS No. 26158-00-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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Chemical Structure| 26158-00-9
Chemical Structure| 26158-00-9
Structure of 26158-00-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 26158-00-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 26158-00-9 ]

Product Details of [ 26158-00-9 ]

CAS No. :26158-00-9 MDL No. :MFCD00149976
Formula : C6H8O4S Boiling Point : -
Linear Structure Formula :- InChI Key :MVIOINXPSFUJEN-UHFFFAOYSA-N
M.W : 176.19 Pubchem ID :15619088
Synonyms :

Calculated chemistry of [ 26158-00-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.35
TPSA : 71.98 Ų

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) : -7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.55
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.98
Solubility : 18.4 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (Ali) : -0.59
Solubility : 45.8 mg/ml ; 0.26 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.25 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 26158-00-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2585
Hazard Statements:H302+H312+H332-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 26158-00-9 ]

* 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.

  • Downstream synthetic route of [ 26158-00-9 ]

[ 26158-00-9 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 26158-00-9 ]
  • [ 108-98-5 ]
Reference： [1]Tetrahedron Letters,1980,vol. 21,p. 1235 - 1238
  • 2
  • [ 26158-00-9 ]
  • [ 882-33-7 ]
Reference： [1]Tetrahedron Letters,1980,vol. 21,p. 1235 - 1238
  • 3
  • [ 26158-00-9 ]
  • [ 512-35-6 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 4
  • [ 26158-00-9 ]
  • [ 125229-22-3 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 5
  • [ 26158-00-9 ]
  • [ 488097-11-6 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 6
  • [ 26158-00-9 ]
  • (3S,4S)-1-benzenesulfonyl-5-hydroxy-7-methoxymethoxy-(3,4)-[N-(9-phenylfluoren-9-yl)aziridino]-1,2,3,4,5,6-hexahydrobenzo[1,2-b]azocin-9-methanol [ No CAS ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 7
  • [ 26158-00-9 ]
  • [ 488097-10-5 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 8
  • [ 26158-00-9 ]
  • [ 488097-13-8 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 9
  • [ 26158-00-9 ]
  • [ 488097-12-7 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 10
  • [ 26158-00-9 ]
  • [ 488097-14-9 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 11
  • [ 26158-00-9 ]
  • 3-benzenesulfonyl-8-hydroxymethyl-7-methoxymethoxy-9-oxo-1-(9-phenyl-9<i>H</i>-fluoren-9-yl)-1a,2,3,8,9,9a-hexahydro-1<i>H</i>-1,3-diaza-benzo[<i>a</i>]cyclopropa[<i>e</i>]cyclooctene-5-carboxylic acid methyl ester [ No CAS ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 12
  • [ 26158-00-9 ]
  • [ 488097-16-1 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 13
  • [ 26158-00-9 ]
  • [ 488097-17-2 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 14
  • [ 26158-00-9 ]
  • [ 488097-27-4 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 15
  • [ 26158-00-9 ]
  • 3-benzenesulfonyl-5-diethoxymethyl-8-hydroxymethyl-7-methoxymethoxy-1-(9-phenyl-9<i>H</i>-fluoren-9-yl)-1,1a,2,3,8,9a-hexahydro-1,3-diaza-benzo[<i>a</i>]cyclopropa[<i>e</i>]cycloocten-9-one [ No CAS ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 16
  • [ 26158-00-9 ]
  • [ 488097-18-3 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 17
  • [ 26158-00-9 ]
  • [ 488097-19-4 ]
Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 130 - 138
  • 18
  • [ 26158-00-9 ]
  • [ 84855-57-2 ]
  • [ 84855-88-9 ]
YieldReaction ConditionsOperation in experiment
74.8% EXAMPLE 1 Two grams of 1-diazo-3-methyl-4-cyclohexyl-2-butanone is dissolved in 50 ml of ether, 2.1 g of <strong>[26158-00-9]benzene-sulfonic acid monohydrate</strong> is slowly added to the solution at room temperature, and the mixture is stirred until evolution of nitrogen ceases. After the reaction, the ethereal layer is washed with water, dired over anhydrous sodium sulfate and distilled in a vacuum to remove the solvent. The resulting oily product is separated and purified by column chromatography (silica gel, developer solvent: chloroform), giving 2.5 g of 1-benzenesulfonyloxy-4-cyclohexyl-3-methyl-2-butanone (Compound 1) melting at 51 to 52 C. (yield: 74.8%).
Reference： [1]Patent: US4452813,1984,A
  • 19
  • [ 219536-98-8 ]
  • [ 26158-00-9 ]
  • 10-hydroxymethyl-1,2,3,4-tetrahydro-benzo[b][1,6]-naphthyridine dibenzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; EXAMPLE 13 Synthesis of 10-hydroxymethyl-1,2,3,4-tetrahydro-benzo[b][1,6]-naphthyridine dibenzenesulfonate 2-t-Butoxycarbonyl-10-hydroxymethyl-1,2,3,4-tetrahydro-benzo[b][1,6]-naphthyridine (202 mg, 0.643 mmol) was dissolved in methanol (1.3 ml), followed by adding thereto <strong>[26158-00-9]benzenesulfonic acid monohydrate</strong> (226.3 mg, 1.285 mmol), and the resulting mixture was heated under reflux at 70 C. for 3 hours. The reaction mixture was cooled to room temperature and then concentrated under reduced pressure to obtain the desired compound (361.2 mg, quant.) as a brown substance. 1H-NMR (200 MHzFT, TMS, CD3OD); 3.58-3.85 (4H, complex), 4.97 (2H, s), 5.22 (2H, s), 7.24-7.45 (6H, m), 7.64-7.80 (4H, m), 7.90-8.01 (1H, m), 8.09-8.16 (2H, complex), 8.59 (1H, d, J=8.6 Hz). MS (FAB, m-NBA) m/z 215?[M+H]+.
Reference： [1]Patent: US6294547,2001,B1
  • 20
  • [ 288-13-1 ]
  • copper(II) perchlorate hexahydrate [ No CAS ]
  • [ 1934-75-4 ]
  • [ 26158-00-9 ]
  • catena-[Cu2(Cu(di(pyrazolecarbimido)aminate)2)(pyrazole)2(PhSO3)2](PhSO3)2*4H2O [ No CAS ]
Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 6460 - 6466
  • 21
  • [ 73515-72-7 ]
  • [ 26158-00-9 ]
  • benzenesulfonato(5,10,15,20-meso-tetraphenylporphyrinato)oxomolybdenum(V) [ No CAS ]
Reference： [1]Bulletin of the Chemical Society of Japan,1999,vol. 72,p. 2241 - 2247
  • 22
  • [ 153051-52-6 ]
  • [ 26158-00-9 ]
  • [MoO(O3SC6H5)(C56H52N4)] [ No CAS ]
Reference： [1]Bulletin of the Chemical Society of Japan,1999,vol. 72,p. 2241 - 2247
  • 23
  • 7-acetyl-N-(5-((3-methoxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide [ No CAS ]
  • [ 26158-00-9 ]
  • 7-acetyl-N-(5-((3-methoxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide benzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; Example 104 7-Acetyl-N-(5-((3-methoxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide benzenesulfonate To a suspension of the compound (1.10 g) obtained in Example 102 in methanol (5.5 mL), <strong>[26158-00-9]benzenesulfonic acid monohydrate</strong> (412 mg) was added at room temperature, and the mixture was heated to 70 C., then cooled to room temperature, and stirred overnight. The reaction mixture was cooled to 4 C., and the precipitated solid was collected by filtration to obtain the title compound (1.176 g). 1H NMR (CDCl3, 400 MHz): delta (ppm) 9.11-9.18 (m, 1H), 8.87 (d, J=9.8 Hz, 1H), 8.43-8.51 (m, 1H), 8.09 (d, J=7.5 Hz, 1H), 7.83-7.93 (m, 3H), 7.69-7.74 (m, 1H), 7.62 (d, J=7.8 Hz, 1H), 7.25-7.35 (m, 5H), 4.95 (s, 2H), 4.44-4.53 (m, 1H), 4.26-4.33 (m, 1H), 4.15-4.22 (m, 2H), 3.94-4.01 (m, 1H), 3.49 (s, 3H), 3.33 (s, 3H), 2.93 (s, 3H), 2.78 (s, 3H) MS (ESI+) m/z: 518 [M+H]+
Reference： [1]Patent: US2016/24060,2016,A1
  • 24
  • [ 26158-00-9 ]
  • [ 125602-71-3 ]
  • [ 125602-71-3 ]
YieldReaction ConditionsOperation in experiment
67.3% In ethyl acetate; (S) -4- [4-[(4-chlorophenyl) (2-pyridyl) methoxy] piperidino] butanoic acid 0.5 g (1.29mmol) Obtained according to Reference Example 5 was dissolved in ethyl acetate25 ml, and then benzene sulfonic acid monohydrate 0.20g (1.14mmol) was addedand concentrated under reduced pressure. ethyl acetate 25ml was again added tothe residue and allowed to stand for about 1 week, and the part of thecandy-like material is crystallized. Mixed with a spatula, further allowed tostand and the entire was crystallized. The crystals were recrystallized fromacetonitrile 5ml, and the desired product 0.42g (yield: 67.3%, optical purity:99.2% ee) was obtained as a pale gray prism crystal. [alpha] D20+ 6.0 (c = 5, MeOH). Melting point: 161 ~ 163 C
Reference： [1]Patent: JP2016/6059,2016,A .Location in patent: Paragraph 0066

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