8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid

C16H11NO5S — CID 90673424

IUPAC8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1
InChIInChI=1S/C16H11NO5S/c18-13-9-12(16(19)20)17-15-11(13)7-4-8-14(15)23(21,22)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyFCBOMRWZLHCYSY-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.06
Rot. Bonds3

About 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid

8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 90673424) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID90673424
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1
InChIInChI=1S/C16H11NO5S/c18-13-9-12(16(19)20)17-15-11(13)7-4-8-14(15)23(21,22)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyFCBOMRWZLHCYSY-UHFFFAOYSA-N
XLogP2.06
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid (CID 90673424) is 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1.
What is the InChIKey of 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is FCBOMRWZLHCYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-13-9-12(16(19)20)17-15-11(13)7-4-8-14(15)23(21,22)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid?
8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 90673424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).