cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol

C20H24O4S2 — CID 101086540

IUPACcis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@H]2CCCC[C@]2(O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O4S2/c1-16-10-12-17(13-11-16)25(22)19-9-5-6-14-20(19,21)15-26(23,24)18-7-3-2-4-8-18/h2-4,7-8,10-13,19,21H,5-6,9,14-15H2,1H3/t19-,20-,25?/m0/s1
InChIKeyASBIKIZPMJQBTI-QGGGIAGFSA-N
MW392.54 g/mol
LogP3.25
Rot. Bonds5

About cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol

cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol (PubChem CID 101086540) has the molecular formula C20H24O4S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
PubChem CID101086540
Molecular FormulaC20H24O4S2
Molecular Weight392.54 g/mol
Exact Mass392.11
IUPAC Namecis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
SMILESCc1ccc(S(=O)[C@H]2CCCC[C@]2(O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O4S2/c1-16-10-12-17(13-11-16)25(22)19-9-5-6-14-20(19,21)15-26(23,24)18-7-3-2-4-8-18/h2-4,7-8,10-13,19,21H,5-6,9,14-15H2,1H3/t19-,20-,25?/m0/s1
InChIKeyASBIKIZPMJQBTI-QGGGIAGFSA-N
XLogP3.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
2-(benzenesulfinyl)-1-methylcyclohexan-1-ol
CID 10776334
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
CID 102030045
(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 10906649
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
CID 67174130
3-ethoxypropyl (2R)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10814155
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10671995
2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 51689602
1-(benzenesulfonylmethyl)-N-methylcyclohexan-1-amine
CID 70997020
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol (CID 101086540) is cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol is Cc1ccc(S(=O)[C@H]2CCCC[C@]2(O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
The InChIKey is ASBIKIZPMJQBTI-QGGGIAGFSA-N. The full InChI is InChI=1S/C20H24O4S2/c1-16-10-12-17(13-11-16)25(22)19-9-5-6-14-20(19,21)15-26(23,24)18-7-3-2-4-8-18/h2-4,7-8,10-13,19,21H,5-6,9,14-15H2,1H3/t19-,20-,25?/m0/s1.
What are the key properties of cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol?
cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol has a molecular weight of 392.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol is sourced from PubChem (CID 101086540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).