(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol

C23H28O3S — CID 102421455

IUPAC(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol
SMILESC=C[C@@]1(S(=O)(=O)c2ccccc2)CCC[C@](C)(O)[C@H]1CCc1ccccc1
InChIInChI=1S/C23H28O3S/c1-3-23(27(25,26)20-13-8-5-9-14-20)18-10-17-22(2,24)21(23)16-15-19-11-6-4-7-12-19/h3-9,11-14,21,24H,1,10,15-18H2,2H3/t21-,22+,23-/m1/s1
InChIKeyXXRJSNYMSCLIOI-XPWALMASSA-N
MW384.54 g/mol
LogP4.57
Rot. Bonds6

About (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol

(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol (PubChem CID 102421455) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol
PubChem CID102421455
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol
SMILESC=C[C@@]1(S(=O)(=O)c2ccccc2)CCC[C@](C)(O)[C@H]1CCc1ccccc1
InChIInChI=1S/C23H28O3S/c1-3-23(27(25,26)20-13-8-5-9-14-20)18-10-17-22(2,24)21(23)16-15-19-11-6-4-7-12-19/h3-9,11-14,21,24H,1,10,15-18H2,2H3/t21-,22+,23-/m1/s1
InChIKeyXXRJSNYMSCLIOI-XPWALMASSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol?
The IUPAC name of (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol (CID 102421455) is (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol is C=C[C@@]1(S(=O)(=O)c2ccccc2)CCC[C@](C)(O)[C@H]1CCc1ccccc1.
What is the InChIKey of (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol?
The InChIKey is XXRJSNYMSCLIOI-XPWALMASSA-N. The full InChI is InChI=1S/C23H28O3S/c1-3-23(27(25,26)20-13-8-5-9-14-20)18-10-17-22(2,24)21(23)16-15-19-11-6-4-7-12-19/h3-9,11-14,21,24H,1,10,15-18H2,2H3/t21-,22+,23-/m1/s1.
What are the key properties of (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol?
(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol has a molecular weight of 384.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol is sourced from PubChem (CID 102421455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).