cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol

C14H20O3S — CID 899860

IUPACcis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
SMILESC[C@]1(S(=O)(=O)c2ccccc2)CCCC[C@@]1(C)O
InChIInChI=1S/C14H20O3S/c1-13(15)10-6-7-11-14(13,2)18(16,17)12-8-4-3-5-9-12/h3-5,8-9,15H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyCAANQXUBBLMKLR-KGLIPLIRSA-N
MW268.38 g/mol
LogP2.54
Rot. Bonds2

About cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol

cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol (PubChem CID 899860) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
PubChem CID899860
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namecis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
SMILESC[C@]1(S(=O)(=O)c2ccccc2)CCCC[C@@]1(C)O
InChIInChI=1S/C14H20O3S/c1-13(15)10-6-7-11-14(13,2)18(16,17)12-8-4-3-5-9-12/h3-5,8-9,15H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyCAANQXUBBLMKLR-KGLIPLIRSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
CID 17438426
[1-(benzenesulfonyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 23854238
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
1-(benzenesulfonyl)-N-(3-methyl-2-pyridinyl)cyclopentane-1-carboxamide
CID 23732618
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
trans-(1R,2R)-1-methyl-2-phenylcyclohexane-1,2-diol
CID 101349551
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
1-(benzenesulfonyl)-N-[(1-hydroxycyclohexyl)methyl]cyclopropane-1-carboxamide
CID 118768125

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol (CID 899860) is cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol is C[C@]1(S(=O)(=O)c2ccccc2)CCCC[C@@]1(C)O.
What is the InChIKey of cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol?
The InChIKey is CAANQXUBBLMKLR-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20O3S/c1-13(15)10-6-7-11-14(13,2)18(16,17)12-8-4-3-5-9-12/h3-5,8-9,15H,6-7,10-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol?
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol has a molecular weight of 268.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol is sourced from PubChem (CID 899860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).