6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one

C16H9F3O4S — CID 7246281

IUPAC6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)ccc1F
InChIInChI=1S/C16H9F3O4S/c1-8-4-11(2-3-12(8)18)24(21,22)14-6-9-5-10(17)7-13(19)15(9)23-16(14)20/h2-7H,1H3
InChIKeyDEJVIVZYXVOVIH-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.35
Rot. Bonds2

About 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one

6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one (PubChem CID 7246281) has the molecular formula C16H9F3O4S and a molecular weight of 354.31 g/mol. Its IUPAC name is 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
PubChem CID7246281
Molecular FormulaC16H9F3O4S
Molecular Weight354.31 g/mol
Exact Mass354.02
IUPAC Name6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)ccc1F
InChIInChI=1S/C16H9F3O4S/c1-8-4-11(2-3-12(8)18)24(21,22)14-6-9-5-10(17)7-13(19)15(9)23-16(14)20/h2-7H,1H3
InChIKeyDEJVIVZYXVOVIH-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one (CID 7246281) is 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one is Cc1cc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)ccc1F.
What is the InChIKey of 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The InChIKey is DEJVIVZYXVOVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O4S/c1-8-4-11(2-3-12(8)18)24(21,22)14-6-9-5-10(17)7-13(19)15(9)23-16(14)20/h2-7H,1H3.
What are the key properties of 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one has a molecular weight of 354.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 7246281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).