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

C19H22F2O5S — CID 15542195

IUPAC3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2O5S/c1-18(2)15(12-4-6-14(7-5-12)27(3,23)24)16(17(22)26-18)25-13-8-10-19(20,21)11-9-13/h4-7,13H,8-11H2,1-3H3
InChIKeyVYLCOYNSGFBOLS-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.73
Rot. Bonds4

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

3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15542195) has the molecular formula C19H22F2O5S and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15542195
Molecular FormulaC19H22F2O5S
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC Name3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC2CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2O5S/c1-18(2)15(12-4-6-14(7-5-12)27(3,23)24)16(17(22)26-18)25-13-8-10-19(20,21)11-9-13/h4-7,13H,8-11H2,1-3H3
InChIKeyVYLCOYNSGFBOLS-UHFFFAOYSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15542195) is 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(OC2CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is VYLCOYNSGFBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O5S/c1-18(2)15(12-4-6-14(7-5-12)27(3,23)24)16(17(22)26-18)25-13-8-10-19(20,21)11-9-13/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 400.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15542195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).