1-[1-(benzenesulfonyl)cyclobutyl]ethanone

C12H14O3S — CID 115042670

IUPAC1-[1-(benzenesulfonyl)cyclobutyl]ethanone
SMILESCC(=O)C1(S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C12H14O3S/c1-10(13)12(8-5-9-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyIGZKTTWTJBIWAC-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.97
Rot. Bonds3

About 1-[1-(benzenesulfonyl)cyclobutyl]ethanone

1-[1-(benzenesulfonyl)cyclobutyl]ethanone (PubChem CID 115042670) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)cyclobutyl]ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)cyclobutyl]ethanone
PubChem CID115042670
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-[1-(benzenesulfonyl)cyclobutyl]ethanone
SMILESCC(=O)C1(S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C12H14O3S/c1-10(13)12(8-5-9-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyIGZKTTWTJBIWAC-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
[1-(benzenesulfonyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 23854238
1-[1-(3-chlorophenyl)sulfonylcyclopropyl]ethanone
CID 115048354
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
CID 17438426
1-pyridin-4-ylsulfonylcyclobutane-1-carboxylic acid
CID 116855391
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
1-(benzenesulfonyl)-N-(3-methyl-2-pyridinyl)cyclopentane-1-carboxamide
CID 23732618
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)cyclobutyl]ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)cyclobutyl]ethanone (CID 115042670) is 1-[1-(benzenesulfonyl)cyclobutyl]ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)cyclobutyl]ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)cyclobutyl]ethanone is CC(=O)C1(S(=O)(=O)c2ccccc2)CCC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)cyclobutyl]ethanone?
The InChIKey is IGZKTTWTJBIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-10(13)12(8-5-9-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)cyclobutyl]ethanone?
1-[1-(benzenesulfonyl)cyclobutyl]ethanone has a molecular weight of 238.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)cyclobutyl]ethanone is sourced from PubChem (CID 115042670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).