3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C18H20F2O5S — CID 54044365

IUPAC3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCCC2(F)F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20F2O5S/c1-17(2)14(11-6-8-12(9-7-11)26(3,22)23)15(16(21)25-17)24-13-5-4-10-18(13,19)20/h6-9,13H,4-5,10H2,1-3H3
InChIKeyLONHTIBFEMXHPO-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.34
Rot. Bonds4

About 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54044365) has the molecular formula C18H20F2O5S and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54044365
Molecular FormulaC18H20F2O5S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Name3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCCC2(F)F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20F2O5S/c1-17(2)14(11-6-8-12(9-7-11)26(3,22)23)15(16(21)25-17)24-13-5-4-10-18(13,19)20/h6-9,13H,4-5,10H2,1-3H3
InChIKeyLONHTIBFEMXHPO-UHFFFAOYSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54044365) is 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(OC2CCCC2(F)F)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is LONHTIBFEMXHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O5S/c1-17(2)14(11-6-8-12(9-7-11)26(3,22)23)15(16(21)25-17)24-13-5-4-10-18(13,19)20/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 386.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopentyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54044365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).