3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one

C22H16O4S — CID 132542987

IUPAC3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H16O4S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)26-22(23)21(20)27(24,25)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyYRVSKDBPMJFILB-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.60
Rot. Bonds3

About 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one

3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one (PubChem CID 132542987) has the molecular formula C22H16O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
PubChem CID132542987
Molecular FormulaC22H16O4S
Molecular Weight376.43 g/mol
Exact Mass376.08
IUPAC Name3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H16O4S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)26-22(23)21(20)27(24,25)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyYRVSKDBPMJFILB-UHFFFAOYSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one (CID 132542987) is 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one is Cc1ccc(-c2c(S(=O)(=O)c3ccccc3)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one?
The InChIKey is YRVSKDBPMJFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)26-22(23)21(20)27(24,25)17-7-3-2-4-8-17/h2-14H,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one?
3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one has a molecular weight of 376.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one is sourced from PubChem (CID 132542987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).