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

C16H10F2O5S — CID 7246278

IUPAC6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)cc1
InChIInChI=1S/C16H10F2O5S/c1-22-11-2-4-12(5-3-11)24(20,21)14-7-9-6-10(17)8-13(18)15(9)23-16(14)19/h2-8H,1H3
InChIKeyBDIWCWSDSQHJGB-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.91
Rot. Bonds3

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

6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one (PubChem CID 7246278) has the molecular formula C16H10F2O5S and a molecular weight of 352.31 g/mol. Its IUPAC name is 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
PubChem CID7246278
Molecular FormulaC16H10F2O5S
Molecular Weight352.31 g/mol
Exact Mass352.02
IUPAC Name6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)cc1
InChIInChI=1S/C16H10F2O5S/c1-22-11-2-4-12(5-3-11)24(20,21)14-7-9-6-10(17)8-13(18)15(9)23-16(14)19/h2-8H,1H3
InChIKeyBDIWCWSDSQHJGB-UHFFFAOYSA-N
XLogP2.91
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)sulfonylchromen-2-one?
The IUPAC name of 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one (CID 7246278) is 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one is COc1ccc(S(=O)(=O)c2cc3cc(F)cc(F)c3oc2=O)cc1.
What is the InChIKey of 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one?
The InChIKey is BDIWCWSDSQHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O5S/c1-22-11-2-4-12(5-3-11)24(20,21)14-7-9-6-10(17)8-13(18)15(9)23-16(14)19/h2-8H,1H3.
What are the key properties of 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one?
6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one has a molecular weight of 352.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 7246278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).