5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one

C18H22O4S — CID 54539827

IUPAC5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(C(C2CCCC2)S(=O)(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C18H22O4S/c1-18(2)16(19)12-15(22-18)17(13-8-6-7-9-13)23(20,21)14-10-4-3-5-11-14/h3-5,10-13,17H,6-9H2,1-2H3
InChIKeyZCJAYPMMABNDSS-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.28
Rot. Bonds4

About 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one

5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one (PubChem CID 54539827) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one
PubChem CID54539827
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(C(C2CCCC2)S(=O)(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C18H22O4S/c1-18(2)16(19)12-15(22-18)17(13-8-6-7-9-13)23(20,21)14-10-4-3-5-11-14/h3-5,10-13,17H,6-9H2,1-2H3
InChIKeyZCJAYPMMABNDSS-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-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

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one (CID 54539827) is 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one is CC1(C)OC(C(C2CCCC2)S(=O)(=O)c2ccccc2)=CC1=O.
What is the InChIKey of 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one?
The InChIKey is ZCJAYPMMABNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-18(2)16(19)12-15(22-18)17(13-8-6-7-9-13)23(20,21)14-10-4-3-5-11-14/h3-5,10-13,17H,6-9H2,1-2H3.
What are the key properties of 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one?
5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one has a molecular weight of 334.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(cyclopentyl)methyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 54539827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).