methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate

C17H12O6S — CID 6624856

IUPACmethyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C17H12O6S/c1-22-16(18)11-7-8-14-12(9-11)10-15(17(19)23-14)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyMQPPUOPGELFDGY-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate

methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate (PubChem CID 6624856) has the molecular formula C17H12O6S and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate
PubChem CID6624856
Molecular FormulaC17H12O6S
Molecular Weight344.34 g/mol
Exact Mass344.04
IUPAC Namemethyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C17H12O6S/c1-22-16(18)11-7-8-14-12(9-11)10-15(17(19)23-14)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyMQPPUOPGELFDGY-UHFFFAOYSA-N
XLogP2.41
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate 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 methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate (CID 6624856) is methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate is COC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate?
The InChIKey is MQPPUOPGELFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6S/c1-22-16(18)11-7-8-14-12(9-11)10-15(17(19)23-14)24(20,21)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate?
methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-2-oxochromene-6-carboxylate is sourced from PubChem (CID 6624856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).