4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

C16H16F2O4S — CID 18754719

IUPAC4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(C3CCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C16H16F2O4S/c1-23(20,21)15-12(17)6-10(7-13(15)18)11-8-22-16(19)14(11)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyOATREAQYIQYJLF-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.87
Rot. Bonds3

About 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754719) has the molecular formula C16H16F2O4S and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754719
Molecular FormulaC16H16F2O4S
Molecular Weight342.36 g/mol
Exact Mass342.07
IUPAC Name4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(C3CCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C16H16F2O4S/c1-23(20,21)15-12(17)6-10(7-13(15)18)11-8-22-16(19)14(11)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyOATREAQYIQYJLF-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754719) is 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1c(F)cc(C2=C(C3CCCC3)C(=O)OC2)cc1F.
What is the InChIKey of 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is OATREAQYIQYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O4S/c1-23(20,21)15-12(17)6-10(7-13(15)18)11-8-22-16(19)14(11)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 342.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).