1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone

C13H14O3S — CID 12567171

IUPAC1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H14O3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-6,9,13H,7-8H2,1H3
InChIKeyLAGXGDLYXUSMMK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.14
Rot. Bonds3

About 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone

1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone (PubChem CID 12567171) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone
PubChem CID12567171
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H14O3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-6,9,13H,7-8H2,1H3
InChIKeyLAGXGDLYXUSMMK-UHFFFAOYSA-N
XLogP2.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
Orazipone
CID 178387
4-Methylsulfonylacetophenone
CID 82529
1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
1-Phenyl-3-(phenylsulfonyl)propan-1-one
CID 44437631
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
2-Methyl-2,3-dihydro-1lambda6-benzothiophene-1,1,3-trione
CID 12330800
5-Benzenesulfonylpentan-2-one
CID 345621
4-Tosylbutan-2-one
CID 684064

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone (CID 12567171) is 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone is CC(=O)C1=CC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone?
The InChIKey is LAGXGDLYXUSMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-6,9,13H,7-8H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone?
1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone has a molecular weight of 250.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)cyclopenten-1-yl]ethanone is sourced from PubChem (CID 12567171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).