3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one

C15H7ClF2O4S — CID 7246282

IUPAC3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one
SMILESO=c1oc2c(F)cc(F)cc2cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H7ClF2O4S/c16-9-1-3-11(4-2-9)23(20,21)13-6-8-5-10(17)7-12(18)14(8)22-15(13)19/h1-7H
InChIKeyLKWSPUZLBXHDDL-UHFFFAOYSA-N
MW356.73 g/mol
LogP3.56
Rot. Bonds2

About 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one

3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one (PubChem CID 7246282) has the molecular formula C15H7ClF2O4S and a molecular weight of 356.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one
PubChem CID7246282
Molecular FormulaC15H7ClF2O4S
Molecular Weight356.73 g/mol
Exact Mass355.97
IUPAC Name3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one
SMILESO=c1oc2c(F)cc(F)cc2cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H7ClF2O4S/c16-9-1-3-11(4-2-9)23(20,21)13-6-8-5-10(17)7-12(18)14(8)22-15(13)19/h1-7H
InChIKeyLKWSPUZLBXHDDL-UHFFFAOYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 53.56
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 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one (CID 7246282) is 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one is O=c1oc2c(F)cc(F)cc2cc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one?
The InChIKey is LKWSPUZLBXHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2O4S/c16-9-1-3-11(4-2-9)23(20,21)13-6-8-5-10(17)7-12(18)14(8)22-15(13)19/h1-7H.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one?
3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one has a molecular weight of 356.73 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6,8-difluorochromen-2-one is sourced from PubChem (CID 7246282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).