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

C18H13BrO5S — CID 22588267

IUPAC6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H13BrO5S/c1-11-2-5-14(6-3-11)25(22,23)10-16(20)15-9-12-8-13(19)4-7-17(12)24-18(15)21/h2-9H,10H2,1H3
InChIKeyIGBCIXWILZRNTH-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.52
Rot. Bonds4

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

6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (PubChem CID 22588267) has the molecular formula C18H13BrO5S and a molecular weight of 421.27 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
PubChem CID22588267
Molecular FormulaC18H13BrO5S
Molecular Weight421.27 g/mol
Exact Mass419.97
IUPAC Name6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C18H13BrO5S/c1-11-2-5-14(6-3-11)25(22,23)10-16(20)15-9-12-8-13(19)4-7-17(12)24-18(15)21/h2-9H,10H2,1H3
InChIKeyIGBCIXWILZRNTH-UHFFFAOYSA-N
XLogP3.52
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.52
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-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (CID 22588267) is 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is Cc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The InChIKey is IGBCIXWILZRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5S/c1-11-2-5-14(6-3-11)25(22,23)10-16(20)15-9-12-8-13(19)4-7-17(12)24-18(15)21/h2-9H,10H2,1H3.
What are the key properties of 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one has a molecular weight of 421.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is sourced from PubChem (CID 22588267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).