8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one

C19H16O5S — CID 22588244

IUPAC8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H16O5S/c1-12-6-8-15(9-7-12)25(22,23)11-17(20)16-10-14-5-3-4-13(2)18(14)24-19(16)21/h3-10H,11H2,1-2H3
InChIKeyPGSQHCNZNQAVFT-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.07
Rot. Bonds4

About 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one

8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (PubChem CID 22588244) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.

Molecular Properties

Compound Name8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
PubChem CID22588244
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H16O5S/c1-12-6-8-15(9-7-12)25(22,23)11-17(20)16-10-14-5-3-4-13(2)18(14)24-19(16)21/h3-10H,11H2,1-2H3
InChIKeyPGSQHCNZNQAVFT-UHFFFAOYSA-N
XLogP3.07
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.07
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 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The IUPAC name of 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (CID 22588244) is 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.
What is the SMILES notation for 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The canonical SMILES for 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is Cc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1.
What is the InChIKey of 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The InChIKey is PGSQHCNZNQAVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-12-6-8-15(9-7-12)25(22,23)11-17(20)16-10-14-5-3-4-13(2)18(14)24-19(16)21/h3-10H,11H2,1-2H3.
What are the key properties of 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one has a molecular weight of 356.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is sourced from PubChem (CID 22588244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).