2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one

C16H20O4S — CID 11781808

IUPAC2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O4S/c1-13(17)10-12-16(11-6-5-9-15(16)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyHQFLKHLSTIVEJS-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds5

About 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one

2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 11781808) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID11781808
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O4S/c1-13(17)10-12-16(11-6-5-9-15(16)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyHQFLKHLSTIVEJS-UHFFFAOYSA-N
XLogP2.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
5-Phenyl-2-[(phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 2768905
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
cis-(2S,3S)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
CID 25163374
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one (CID 11781808) is 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is HQFLKHLSTIVEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-13(17)10-12-16(11-6-5-9-15(16)18)21(19,20)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one?
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 11781808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).