7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid

C10H5ClFNO6S — CID 11141790

IUPAC7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(S(=O)(=O)O)c(Cl)c(F)cc2c1=O
InChIInChI=1S/C10H5ClFNO6S/c11-6-5(12)1-3-7(9(6)20(17,18)19)13-2-4(8(3)14)10(15)16/h1-2H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyQCVJXWGXUMMKSN-UHFFFAOYSA-N
MW321.67 g/mol
LogP1.27
Rot. Bonds2

About 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid

7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid (PubChem CID 11141790) has the molecular formula C10H5ClFNO6S and a molecular weight of 321.67 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid
PubChem CID11141790
Molecular FormulaC10H5ClFNO6S
Molecular Weight321.67 g/mol
Exact Mass320.95
IUPAC Name7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(S(=O)(=O)O)c(Cl)c(F)cc2c1=O
InChIInChI=1S/C10H5ClFNO6S/c11-6-5(12)1-3-7(9(6)20(17,18)19)13-2-4(8(3)14)10(15)16/h1-2H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyQCVJXWGXUMMKSN-UHFFFAOYSA-N
XLogP1.27
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 87579220
CID 87579220
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
7-chloro-6-fluoro-8-[(4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69129184
6,7-difluoro-8-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 14455621
6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 5107860
4-fluoro-2,6-dioxo-9H-[1,2,5]thiadiazolo[3,4-h]quinoline-7-carboxylic acid
CID 137346140
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532027
8-fluoro-4-oxo-1H-1,6-naphthyridine-3-carboxylic acid
CID 102941662
7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 143430661
8-chloro-6-fluoro-7-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 143167297
8-(3,5-dichlorophenyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 134498075
3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
CID 59457959

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid (CID 11141790) is 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2c(S(=O)(=O)O)c(Cl)c(F)cc2c1=O.
What is the InChIKey of 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid?
The InChIKey is QCVJXWGXUMMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO6S/c11-6-5(12)1-3-7(9(6)20(17,18)19)13-2-4(8(3)14)10(15)16/h1-2H,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid?
7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid has a molecular weight of 321.67 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-oxo-8-sulfo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 11141790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).