3-(benzenesulfonylmethyl)cyclopent-2-en-1-one

C12H12O3S — CID 135016469

IUPAC3-(benzenesulfonylmethyl)cyclopent-2-en-1-one
SMILESO=C1C=C(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H12O3S/c13-11-7-6-10(8-11)9-16(14,15)12-4-2-1-3-5-12/h1-5,8H,6-7,9H2
InChIKeyAIPRSKNSRJPFIM-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.75
Rot. Bonds3

About 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one

3-(benzenesulfonylmethyl)cyclopent-2-en-1-one (PubChem CID 135016469) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)cyclopent-2-en-1-one
PubChem CID135016469
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3-(benzenesulfonylmethyl)cyclopent-2-en-1-one
SMILESO=C1C=C(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H12O3S/c13-11-7-6-10(8-11)9-16(14,15)12-4-2-1-3-5-12/h1-5,8H,6-7,9H2
InChIKeyAIPRSKNSRJPFIM-UHFFFAOYSA-N
XLogP1.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
2-(Phenylsulfonyl)cyclohexanone
CID 357759
Phenylsulfonylacetone
CID 735827
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
4-Tosylbutan-2-one
CID 684064
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
Cyclopentanone, 2-(phenylthio)-
CID 586052

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one (CID 135016469) is 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one is O=C1C=C(CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one?
The InChIKey is AIPRSKNSRJPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-11-7-6-10(8-11)9-16(14,15)12-4-2-1-3-5-12/h1-5,8H,6-7,9H2.
What are the key properties of 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one?
3-(benzenesulfonylmethyl)cyclopent-2-en-1-one has a molecular weight of 236.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 135016469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).