2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one

C12H14O4S — CID 15441328

IUPAC2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one
SMILESCC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C12H14O4S/c1-12(2)8-10(13)11(16-12)17(14,15)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyMDMLNTSFLUTVPM-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.55
Rot. Bonds2

About 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one

2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one (PubChem CID 15441328) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one
PubChem CID15441328
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one
SMILESCC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C12H14O4S/c1-12(2)8-10(13)11(16-12)17(14,15)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyMDMLNTSFLUTVPM-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
4-[(4-Fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231454
5-(benzenesulfonyl)-2,2-dimethyl-3H-pyran-4-one
CID 10858410
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
Ethyl 4-(benzenesulfonyl)-2-oxobutanoate
CID 135040251
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
CID 139094332
2-(2-Fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756076
2-(2,4-Difluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756107
2-(2,5-Difluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756136
2-(3-Fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756330
2-(4-Fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 113449588

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one?
The IUPAC name of 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one (CID 15441328) is 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one is CC1(C)CC(=O)C(S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one?
The InChIKey is MDMLNTSFLUTVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-12(2)8-10(13)11(16-12)17(14,15)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one?
2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 15441328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).