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

C18H14O5S — CID 688786

IUPAC3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H14O5S/c1-12-6-8-14(9-7-12)24(21,22)11-16(19)15-10-13-4-2-3-5-17(13)23-18(15)20/h2-10H,11H2,1H3
InChIKeyHAEMGKCRROSTPM-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.76
Rot. Bonds4

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

3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (PubChem CID 688786) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
PubChem CID688786
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H14O5S/c1-12-6-8-14(9-7-12)24(21,22)11-16(19)15-10-13-4-2-3-5-17(13)23-18(15)20/h2-10H,11H2,1H3
InChIKeyHAEMGKCRROSTPM-UHFFFAOYSA-N
XLogP2.76
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.76
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 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one (CID 688786) is 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is Cc1ccc(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
The InChIKey is HAEMGKCRROSTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-12-6-8-14(9-7-12)24(21,22)11-16(19)15-10-13-4-2-3-5-17(13)23-18(15)20/h2-10H,11H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one?
3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one has a molecular weight of 342.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylacetyl]chromen-2-one is sourced from PubChem (CID 688786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).