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

C17H18F2O4S — CID 18754583

IUPAC4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(C3CCCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C17H18F2O4S/c1-24(21,22)16-13(18)7-11(8-14(16)19)12-9-23-17(20)15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3
InChIKeyPAXLIZPWFILMHB-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.26
Rot. Bonds3

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

4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754583) has the molecular formula C17H18F2O4S and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754583
Molecular FormulaC17H18F2O4S
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(C3CCCCC3)C(=O)OC2)cc1F
InChIInChI=1S/C17H18F2O4S/c1-24(21,22)16-13(18)7-11(8-14(16)19)12-9-23-17(20)15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3
InChIKeyPAXLIZPWFILMHB-UHFFFAOYSA-N
XLogP3.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
4-[4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
CID 15524017
3-(4-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472741
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(3-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472746
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754583) is 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1c(F)cc(C2=C(C3CCCCC3)C(=O)OC2)cc1F.
What is the InChIKey of 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is PAXLIZPWFILMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O4S/c1-24(21,22)16-13(18)7-11(8-14(16)19)12-9-23-17(20)15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 356.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).