3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C19H16F2O4S2 — CID 15887625

IUPAC3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16F2O4S2/c1-19(2)16(11-4-6-15(7-5-11)27(3,23)24)17(18(22)25-19)26-14-9-12(20)8-13(21)10-14/h4-10H,1-3H3
InChIKeyROCYHXLINRXWJW-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.21
Rot. Bonds4

About 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15887625) has the molecular formula C19H16F2O4S2 and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15887625
Molecular FormulaC19H16F2O4S2
Molecular Weight410.46 g/mol
Exact Mass410.05
IUPAC Name3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16F2O4S2/c1-19(2)16(11-4-6-15(7-5-11)27(3,23)24)17(18(22)25-19)26-14-9-12(20)8-13(21)10-14/h4-10H,1-3H3
InChIKeyROCYHXLINRXWJW-UHFFFAOYSA-N
XLogP4.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15887625) is 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is ROCYHXLINRXWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S2/c1-19(2)16(11-4-6-15(7-5-11)27(3,23)24)17(18(22)25-19)26-14-9-12(20)8-13(21)10-14/h4-10H,1-3H3.
What are the key properties of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 410.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).