2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid

C15H14FNO4S — CID 18976371

IUPAC2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(CF)c2S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)11-6-7-12(15(18)19)13(8-16)14(11)22(17,20)21/h2-7H,8H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyCIWFTKGUDXXMKP-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.48
Rot. Bonds4

About 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid

2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid (PubChem CID 18976371) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid
PubChem CID18976371
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(CF)c2S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)11-6-7-12(15(18)19)13(8-16)14(11)22(17,20)21/h2-7H,8H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyCIWFTKGUDXXMKP-UHFFFAOYSA-N
XLogP2.48
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Aminosulfonylphenyl)benzoic acid
CID 53426278
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
3-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156021783
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
4-(4-Fluorophenyl)-3-fluorosulfonylbenzoic acid
CID 145946042
3'-(Methylsulfonyl)biphenyl-3-carboxylic acid
CID 53216614
2-[(2-Carboxy-3,5-dimethyl-phenyl)disulfanyl]-4,6-dimethyl-benzoic acid
CID 365535
3-Methyl-2-sulfamoylbenzoic acid
CID 53400789
Benzoic acid, 2-((2,3-dimethylphenyl)sulfonyl)-
CID 42858
4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid
CID 852335
3-(Chlorosulfonyl)-4-ethylbenzoic acid
CID 288021

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid?
The IUPAC name of 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid (CID 18976371) is 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid?
The canonical SMILES for 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid is Cc1ccc(-c2ccc(C(=O)O)c(CF)c2S(N)(=O)=O)cc1.
What is the InChIKey of 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid?
The InChIKey is CIWFTKGUDXXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)11-6-7-12(15(18)19)13(8-16)14(11)22(17,20)21/h2-7H,8H2,1H3,(H,18,19)(H2,17,20,21).
What are the key properties of 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid?
2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid is sourced from PubChem (CID 18976371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).