3-(3-methylphenyl)sulfonylchromen-2-one

C16H12O4S — CID 12701708

IUPAC3-(3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cccc(S(=O)(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C16H12O4S/c1-11-5-4-7-13(9-11)21(18,19)15-10-12-6-2-3-8-14(12)20-16(15)17/h2-10H,1H3
InChIKeyIEDJEWSMIWKFNM-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.93
Rot. Bonds2

About 3-(3-methylphenyl)sulfonylchromen-2-one

3-(3-methylphenyl)sulfonylchromen-2-one (PubChem CID 12701708) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonylchromen-2-one
PubChem CID12701708
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name3-(3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cccc(S(=O)(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C16H12O4S/c1-11-5-4-7-13(9-11)21(18,19)15-10-12-6-2-3-8-14(12)20-16(15)17/h2-10H,1H3
InChIKeyIEDJEWSMIWKFNM-UHFFFAOYSA-N
XLogP2.93
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylphenyl)sulfonylchromen-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 3-(3-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 3-(3-methylphenyl)sulfonylchromen-2-one (CID 12701708) is 3-(3-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 3-(3-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 3-(3-methylphenyl)sulfonylchromen-2-one is Cc1cccc(S(=O)(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonylchromen-2-one?
The InChIKey is IEDJEWSMIWKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c1-11-5-4-7-13(9-11)21(18,19)15-10-12-6-2-3-8-14(12)20-16(15)17/h2-10H,1H3.
What are the key properties of 3-(3-methylphenyl)sulfonylchromen-2-one?
3-(3-methylphenyl)sulfonylchromen-2-one has a molecular weight of 300.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 12701708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).