3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C20H18F2O5S — CID 10112099

IUPAC3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(C(O)c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18F2O5S/c1-20(2)17(11-4-7-13(8-5-11)28(3,25)26)16(19(24)27-20)18(23)12-6-9-14(21)15(22)10-12/h4-10,18,23H,1-3H3
InChIKeyIUPMBEGMKVHDEZ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.19
Rot. Bonds4

About 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10112099) has the molecular formula C20H18F2O5S and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10112099
Molecular FormulaC20H18F2O5S
Molecular Weight408.42 g/mol
Exact Mass408.08
IUPAC Name3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(C(O)c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18F2O5S/c1-20(2)17(11-4-7-13(8-5-11)28(3,25)26)16(19(24)27-20)18(23)12-6-9-14(21)15(22)10-12/h4-10,18,23H,1-3H3
InChIKeyIUPMBEGMKVHDEZ-UHFFFAOYSA-N
XLogP3.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10112099) is 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(C(O)c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is IUPMBEGMKVHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O5S/c1-20(2)17(11-4-7-13(8-5-11)28(3,25)26)16(19(24)27-20)18(23)12-6-9-14(21)15(22)10-12/h4-10,18,23H,1-3H3.
What are the key properties of 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 408.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10112099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).