1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid

C16H11FN2O5S — CID 175393975

IUPAC1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O5S/c1-25(23,24)12-4-2-3-11-13(12)15(20)14(16(21)22)18-19(11)10-7-5-9(17)6-8-10/h2-8H,1H3,(H,21,22)
InChIKeyXJYDDXSTUCZXII-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid

1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid (PubChem CID 175393975) has the molecular formula C16H11FN2O5S and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
PubChem CID175393975
Molecular FormulaC16H11FN2O5S
Molecular Weight362.34 g/mol
Exact Mass362.04
IUPAC Name1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O5S/c1-25(23,24)12-4-2-3-11-13(12)15(20)14(16(21)22)18-19(11)10-7-5-9(17)6-8-10/h2-8H,1H3,(H,21,22)
InChIKeyXJYDDXSTUCZXII-UHFFFAOYSA-N
XLogP1.63
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 70415811
CID 70415811
prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
CID 170149027
1-(4-chlorophenyl)-5-(2-methylpropoxy)-4-oxocinnoline-3-carboxylic acid
CID 10361955
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxamide
CID 53169717
6-ethyl-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 19806953
3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
CID 66917057
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
6-ethyl-5-ethylsulfinyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 175394024

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid (CID 175393975) is 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid is CS(=O)(=O)c1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid?
The InChIKey is XJYDDXSTUCZXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O5S/c1-25(23,24)12-4-2-3-11-13(12)15(20)14(16(21)22)18-19(11)10-7-5-9(17)6-8-10/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid?
1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 175393975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).