(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone

C23H26O4S — CID 91330921

IUPAC(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone
SMILESCCCC(O)[C@@H]1C=CC([C@H](C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O4S/c1-2-9-21(24)18-14-15-19(16-18)23(22(25)17-10-5-3-6-11-17)28(26,27)20-12-7-4-8-13-20/h3-8,10-15,18-19,21,23-24H,2,9,16H2,1H3/t18-,19?,21?,23-/m1/s1
InChIKeyPLXKNURSQXZLLS-IQZRTVMYSA-N
MW398.52 g/mol
LogP4.07
Rot. Bonds8

About (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone

(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone (PubChem CID 91330921) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone
PubChem CID91330921
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone
SMILESCCCC(O)[C@@H]1C=CC([C@H](C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O4S/c1-2-9-21(24)18-14-15-19(16-18)23(22(25)17-10-5-3-6-11-17)28(26,27)20-12-7-4-8-13-20/h3-8,10-15,18-19,21,23-24H,2,9,16H2,1H3/t18-,19?,21?,23-/m1/s1
InChIKeyPLXKNURSQXZLLS-IQZRTVMYSA-N
XLogP4.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone?
The IUPAC name of (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone (CID 91330921) is (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone.
What is the SMILES notation for (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone?
The canonical SMILES for (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone is CCCC(O)[C@@H]1C=CC([C@H](C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone?
The InChIKey is PLXKNURSQXZLLS-IQZRTVMYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-2-9-21(24)18-14-15-19(16-18)23(22(25)17-10-5-3-6-11-17)28(26,27)20-12-7-4-8-13-20/h3-8,10-15,18-19,21,23-24H,2,9,16H2,1H3/t18-,19?,21?,23-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone?
(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone has a molecular weight of 398.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone is sourced from PubChem (CID 91330921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).