2-(benzenesulfonyl)-4-methylcyclohexan-1-one

C13H16O3S — CID 134994916

IUPAC2-(benzenesulfonyl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyOXTFBOABUNHEME-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.22
Rot. Bonds2

About 2-(benzenesulfonyl)-4-methylcyclohexan-1-one

2-(benzenesulfonyl)-4-methylcyclohexan-1-one (PubChem CID 134994916) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-methylcyclohexan-1-one
PubChem CID134994916
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-(benzenesulfonyl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyOXTFBOABUNHEME-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
(p-Tolylsulphonyl)acetone
CID 79327
1-(Phenylsulfonyl)pinacolone
CID 4592745
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
3-Chloro-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486432
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-(Phenylsulfonyl)cyclohexanone
CID 357759
Sbb058976
CID 264831
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
5-Benzenesulfonylpentan-2-one
CID 345621
4-Tosylbutan-2-one
CID 684064
1-Phenyl-2-(phenylsulfonyl)-1-propanone
CID 2852164

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-methylcyclohexan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-4-methylcyclohexan-1-one (CID 134994916) is 2-(benzenesulfonyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-4-methylcyclohexan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-4-methylcyclohexan-1-one is CC1CCC(=O)C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-4-methylcyclohexan-1-one?
The InChIKey is OXTFBOABUNHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-methylcyclohexan-1-one?
2-(benzenesulfonyl)-4-methylcyclohexan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 134994916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).