6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid

C16H11NO4S — CID 90673421

IUPAC6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C16H11NO4S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)22(21)10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyRPRKZBFDGOFKKT-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.39
Rot. Bonds3

About 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid

6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 90673421) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID90673421
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C16H11NO4S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)22(21)10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyRPRKZBFDGOFKKT-UHFFFAOYSA-N
XLogP2.39
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid (CID 90673421) is 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(S(=O)c3ccccc3)ccc2[nH]1.
What is the InChIKey of 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is RPRKZBFDGOFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-15-9-14(16(19)20)17-13-7-6-11(8-12(13)15)22(21)10-4-2-1-3-5-10/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid?
6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 90673421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).