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

C16H9FO6S — CID 7185004

IUPAC3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C16H9FO6S/c17-11-2-4-12(5-3-11)24(21,22)14-8-10-7-9(15(18)19)1-6-13(10)23-16(14)20/h1-8H,(H,18,19)
InChIKeyNETYGMQMUVTXFP-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.46
Rot. Bonds3

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

3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid (PubChem CID 7185004) has the molecular formula C16H9FO6S and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid
PubChem CID7185004
Molecular FormulaC16H9FO6S
Molecular Weight348.31 g/mol
Exact Mass348.01
IUPAC Name3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C16H9FO6S/c17-11-2-4-12(5-3-11)24(21,22)14-8-10-7-9(15(18)19)1-6-13(10)23-16(14)20/h1-8H,(H,18,19)
InChIKeyNETYGMQMUVTXFP-UHFFFAOYSA-N
XLogP2.46
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.46
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-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid (CID 7185004) is 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid is O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
The InChIKey is NETYGMQMUVTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FO6S/c17-11-2-4-12(5-3-11)24(21,22)14-8-10-7-9(15(18)19)1-6-13(10)23-16(14)20/h1-8H,(H,18,19).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid?
3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylic acid is sourced from PubChem (CID 7185004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).