3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one

C14H16O3S — CID 15828852

IUPAC3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C14H16O3S/c1-10-13(8-9-14(10)15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
InChIKeyFOLNMBVRUSXKNW-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.53
Rot. Bonds3

About 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one

3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one (PubChem CID 15828852) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one
PubChem CID15828852
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)S(=O)(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C14H16O3S/c1-10-13(8-9-14(10)15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
InChIKeyFOLNMBVRUSXKNW-UHFFFAOYSA-N
XLogP2.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
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CID 735827
5-Benzenesulfonylpentan-2-one
CID 345621
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CID 2852164
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
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CID 12808972

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one (CID 15828852) is 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one is CC1=C(C(C)S(=O)(=O)c2ccccc2)CCC1=O.
What is the InChIKey of 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one?
The InChIKey is FOLNMBVRUSXKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10-13(8-9-14(10)15)11(2)18(16,17)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one?
3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one has a molecular weight of 264.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)ethyl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 15828852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).