4-(benzenesulfonylmethyl)chromen-2-one

C16H12O4S — CID 70694635

IUPAC4-(benzenesulfonylmethyl)chromen-2-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O4S/c17-16-10-12(14-8-4-5-9-15(14)20-16)11-21(18,19)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyNIUNZLAEKFEINH-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.77
Rot. Bonds3

About 4-(benzenesulfonylmethyl)chromen-2-one

4-(benzenesulfonylmethyl)chromen-2-one (PubChem CID 70694635) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)chromen-2-one
PubChem CID70694635
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name4-(benzenesulfonylmethyl)chromen-2-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O4S/c17-16-10-12(14-8-4-5-9-15(14)20-16)11-21(18,19)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyNIUNZLAEKFEINH-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.77
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 4-(benzenesulfonylmethyl)chromen-2-one?
The IUPAC name of 4-(benzenesulfonylmethyl)chromen-2-one (CID 70694635) is 4-(benzenesulfonylmethyl)chromen-2-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)chromen-2-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)chromen-2-one is O=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1.
What is the InChIKey of 4-(benzenesulfonylmethyl)chromen-2-one?
The InChIKey is NIUNZLAEKFEINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-16-10-12(14-8-4-5-9-15(14)20-16)11-21(18,19)13-6-2-1-3-7-13/h1-10H,11H2.
What are the key properties of 4-(benzenesulfonylmethyl)chromen-2-one?
4-(benzenesulfonylmethyl)chromen-2-one has a molecular weight of 300.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)chromen-2-one is sourced from PubChem (CID 70694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).