6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one

C15H8BrClO4S — CID 2134722

IUPAC6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8BrClO4S/c16-10-1-6-13-9(7-10)8-14(15(18)21-13)22(19,20)12-4-2-11(17)3-5-12/h1-8H
InChIKeyRCYKVNVEHXUFBK-UHFFFAOYSA-N
MW399.65 g/mol
LogP4.04
Rot. Bonds2

About 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one

6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one (PubChem CID 2134722) has the molecular formula C15H8BrClO4S and a molecular weight of 399.65 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one
PubChem CID2134722
Molecular FormulaC15H8BrClO4S
Molecular Weight399.65 g/mol
Exact Mass397.90
IUPAC Name6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8BrClO4S/c16-10-1-6-13-9(7-10)8-14(15(18)21-13)22(19,20)12-4-2-11(17)3-5-12/h1-8H
InChIKeyRCYKVNVEHXUFBK-UHFFFAOYSA-N
XLogP4.04
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 54.04
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-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one (CID 2134722) is 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one is O=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one?
The InChIKey is RCYKVNVEHXUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClO4S/c16-10-1-6-13-9(7-10)8-14(15(18)21-13)22(19,20)12-4-2-11(17)3-5-12/h1-8H.
What are the key properties of 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one?
6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one has a molecular weight of 399.65 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one is sourced from PubChem (CID 2134722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).