5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one

C17H20O4S — CID 15231448

IUPAC5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(C2(S(=O)(=O)c3ccccc3)CCCC2)=CC1=O
InChIInChI=1S/C17H20O4S/c1-16(2)14(18)12-15(21-16)17(10-6-7-11-17)22(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyCJWCGVZIOVDNAA-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds3

About 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one

5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one (PubChem CID 15231448) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one
PubChem CID15231448
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(C2(S(=O)(=O)c3ccccc3)CCCC2)=CC1=O
InChIInChI=1S/C17H20O4S/c1-16(2)14(18)12-15(21-16)17(10-6-7-11-17)22(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyCJWCGVZIOVDNAA-UHFFFAOYSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one (CID 15231448) is 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one is CC1(C)OC(C2(S(=O)(=O)c3ccccc3)CCCC2)=CC1=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one?
The InChIKey is CJWCGVZIOVDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-16(2)14(18)12-15(21-16)17(10-6-7-11-17)22(19,20)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one?
5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one has a molecular weight of 320.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15231448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).