3-[2-(benzenesulfonyl)acetyl]chromen-2-one

C17H12O5S — CID 688785

IUPAC3-[2-(benzenesulfonyl)acetyl]chromen-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12O5S/c18-15(11-23(20,21)13-7-2-1-3-8-13)14-10-12-6-4-5-9-16(12)22-17(14)19/h1-10H,11H2
InChIKeySOAMCCSEKSKSMW-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.45
Rot. Bonds4

About 3-[2-(benzenesulfonyl)acetyl]chromen-2-one

3-[2-(benzenesulfonyl)acetyl]chromen-2-one (PubChem CID 688785) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)acetyl]chromen-2-one
PubChem CID688785
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name3-[2-(benzenesulfonyl)acetyl]chromen-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12O5S/c18-15(11-23(20,21)13-7-2-1-3-8-13)14-10-12-6-4-5-9-16(12)22-17(14)19/h1-10H,11H2
InChIKeySOAMCCSEKSKSMW-UHFFFAOYSA-N
XLogP2.45
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.45
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-(benzenesulfonyl)acetyl]chromen-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)acetyl]chromen-2-one (CID 688785) is 3-[2-(benzenesulfonyl)acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)acetyl]chromen-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)acetyl]chromen-2-one is O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(benzenesulfonyl)acetyl]chromen-2-one?
The InChIKey is SOAMCCSEKSKSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S/c18-15(11-23(20,21)13-7-2-1-3-8-13)14-10-12-6-4-5-9-16(12)22-17(14)19/h1-10H,11H2.
What are the key properties of 3-[2-(benzenesulfonyl)acetyl]chromen-2-one?
3-[2-(benzenesulfonyl)acetyl]chromen-2-one has a molecular weight of 328.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)acetyl]chromen-2-one is sourced from PubChem (CID 688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).