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

C14H16O3S — CID 12567173

IUPAC1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(C)(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16O3S/c1-11(15)12-8-9-14(2,10-12)18(16,17)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyFDTSXWRTYNBEGE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.53
Rot. Bonds3

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

1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone (PubChem CID 12567173) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone
PubChem CID12567173
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone
SMILESCC(=O)C1=CC(C)(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16O3S/c1-11(15)12-8-9-14(2,10-12)18(16,17)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyFDTSXWRTYNBEGE-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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(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone (CID 12567173) is 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone is CC(=O)C1=CC(C)(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone?
The InChIKey is FDTSXWRTYNBEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-11(15)12-8-9-14(2,10-12)18(16,17)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone?
1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone 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 1-[3-(benzenesulfonyl)-3-methylcyclopenten-1-yl]ethanone is sourced from PubChem (CID 12567173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).