3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid

C17H12O6S — CID 7184743

IUPAC3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2cc3cc(C(=O)O)ccc3oc2=O)cc1
InChIInChI=1S/C17H12O6S/c1-10-2-5-13(6-3-10)24(21,22)15-9-12-8-11(16(18)19)4-7-14(12)23-17(15)20/h2-9H,1H3,(H,18,19)
InChIKeyICRZZPGPWDLVSW-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.63
Rot. Bonds3

About 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid

3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid (PubChem CID 7184743) has the molecular formula C17H12O6S and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid
PubChem CID7184743
Molecular FormulaC17H12O6S
Molecular Weight344.34 g/mol
Exact Mass344.04
IUPAC Name3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2cc3cc(C(=O)O)ccc3oc2=O)cc1
InChIInChI=1S/C17H12O6S/c1-10-2-5-13(6-3-10)24(21,22)15-9-12-8-11(16(18)19)4-7-14(12)23-17(15)20/h2-9H,1H3,(H,18,19)
InChIKeyICRZZPGPWDLVSW-UHFFFAOYSA-N
XLogP2.63
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid (CID 7184743) is 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid is Cc1ccc(S(=O)(=O)c2cc3cc(C(=O)O)ccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The InChIKey is ICRZZPGPWDLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6S/c1-10-2-5-13(6-3-10)24(21,22)15-9-12-8-11(16(18)19)4-7-14(12)23-17(15)20/h2-9H,1H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid has a molecular weight of 344.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxylic acid is sourced from PubChem (CID 7184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).