2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid

C15H14FNO4S — CID 140967676

IUPAC2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(CF)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)12-6-11(8-16)13(15(18)19)7-14(12)22(17,20)21/h2-7H,8H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyQUMRCTGUTVZPLK-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.48
Rot. Bonds4

About 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid

2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid (PubChem CID 140967676) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid
PubChem CID140967676
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(CF)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)12-6-11(8-16)13(15(18)19)7-14(12)22(17,20)21/h2-7H,8H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyQUMRCTGUTVZPLK-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)benzoyl]benzoic acid
CID 12938307
Methyl 4'-sulfamoyl[1,1'-biphenyl]-4-carboxylate
CID 122194771
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
2-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 156013742
3-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 156017145
3-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156021783
Methyl 3-(4-sulfamoylphenyl)benzoate
CID 127025292
2-[(2-Carboxy-3,5-dimethyl-phenyl)disulfanyl]-4,6-dimethyl-benzoic acid
CID 365535
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
4-(4-Fluorophenyl)-3-fluorosulfonylbenzoic acid
CID 145946042

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid (CID 140967676) is 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid is Cc1ccc(-c2cc(CF)c(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-(fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid?
The InChIKey is QUMRCTGUTVZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-9-2-4-10(5-3-9)12-6-11(8-16)13(15(18)19)7-14(12)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)-5-sulfamoylbenzoic acid?
2-(fluoromethyl)-4-(4-methylphenyl)-5-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)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 140967676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).