(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol

C13H16O3S — CID 71025902

IUPAC(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
SMILESC[C@@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1
InChIInChI=1S/C13H16O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyVIXIAEBWODPHRD-RAIGVLPGSA-N
MW252.34 g/mol
LogP1.79
Rot. Bonds2

About (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol

(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol (PubChem CID 71025902) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
PubChem CID71025902
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
SMILESC[C@@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1
InChIInChI=1S/C13H16O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyVIXIAEBWODPHRD-RAIGVLPGSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
CID 100975034
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol
CID 130290381
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
2-(benzenesulfonyl)-4-propan-2-ylcyclohexan-1-ol
CID 62917891
(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol?
The IUPAC name of (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol (CID 71025902) is (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol is C[C@@H]1C=C[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)C1.
What is the InChIKey of (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol?
The InChIKey is VIXIAEBWODPHRD-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-7-8-13(12(14)9-10)17(15,16)11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3/t10-,12-,13-/m1/s1.
What are the key properties of (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol?
(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol has a molecular weight of 252.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 71025902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).