6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one

C18H13BrO6S — CID 22588268

IUPAC6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H13BrO6S/c1-24-13-3-5-14(6-4-13)26(22,23)10-16(20)15-9-11-8-12(19)2-7-17(11)25-18(15)21/h2-9H,10H2,1H3
InChIKeyAYEDAFCBYBLCBC-UHFFFAOYSA-N
MW437.27 g/mol
LogP3.22
Rot. Bonds5

About 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one

6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one (PubChem CID 22588268) has the molecular formula C18H13BrO6S and a molecular weight of 437.27 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one
PubChem CID22588268
Molecular FormulaC18H13BrO6S
Molecular Weight437.27 g/mol
Exact Mass435.96
IUPAC Name6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H13BrO6S/c1-24-13-3-5-14(6-4-13)26(22,23)10-16(20)15-9-11-8-12(19)2-7-17(11)25-18(15)21/h2-9H,10H2,1H3
InChIKeyAYEDAFCBYBLCBC-UHFFFAOYSA-N
XLogP3.22
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one (CID 22588268) is 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one is COc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one?
The InChIKey is AYEDAFCBYBLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO6S/c1-24-13-3-5-14(6-4-13)26(22,23)10-16(20)15-9-11-8-12(19)2-7-17(11)25-18(15)21/h2-9H,10H2,1H3.
What are the key properties of 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one?
6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one has a molecular weight of 437.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methoxyphenyl)sulfonylacetyl]chromen-2-one is sourced from PubChem (CID 22588268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).