(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol

C13H18O3S — CID 164781537

IUPAC(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1
InChIInChI=1S/C13H18O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyJMEMCSBCNVAWFN-RAIGVLPGSA-N
MW254.35 g/mol
LogP2.01
Rot. Bonds2

About (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol

(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol (PubChem CID 164781537) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
PubChem CID164781537
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1
InChIInChI=1S/C13H18O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyJMEMCSBCNVAWFN-RAIGVLPGSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
2-(benzenesulfonyl)-4-propan-2-ylcyclohexan-1-ol
CID 62917891
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
CID 71025902
2-(benzenesulfonyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 62916353

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol (CID 164781537) is (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol is C[C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1.
What is the InChIKey of (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol?
The InChIKey is JMEMCSBCNVAWFN-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12-,13-/m1/s1.
What are the key properties of (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol?
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol is sourced from PubChem (CID 164781537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).