3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one

C19H16O6S — CID 22588246

IUPAC3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H16O6S/c1-12-4-3-5-13-10-16(19(21)25-18(12)13)17(20)11-26(22,23)15-8-6-14(24-2)7-9-15/h3-10H,11H2,1-2H3
InChIKeyJBBCRTHXDWLCEW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.77
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one

3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one (PubChem CID 22588246) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one
PubChem CID22588246
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H16O6S/c1-12-4-3-5-13-10-16(19(21)25-18(12)13)17(20)11-26(22,23)15-8-6-14(24-2)7-9-15/h3-10H,11H2,1-2H3
InChIKeyJBBCRTHXDWLCEW-UHFFFAOYSA-N
XLogP2.77
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one (CID 22588246) is 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one is COc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one?
The InChIKey is JBBCRTHXDWLCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S/c1-12-4-3-5-13-10-16(19(21)25-18(12)13)17(20)11-26(22,23)15-8-6-14(24-2)7-9-15/h3-10H,11H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one?
3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one has a molecular weight of 372.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)sulfonylacetyl]-8-methylchromen-2-one is sourced from PubChem (CID 22588246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).