4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid

C15H12F3NO4S — CID 140967686

IUPAC4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H12F3NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)11(14(20)21)7-13(10)24(19,22)23/h2-7H,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLVYUXIWZIKGQID-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.03
Rot. Bonds3

About 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid

4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid (PubChem CID 140967686) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
PubChem CID140967686
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H12F3NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)11(14(20)21)7-13(10)24(19,22)23/h2-7H,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLVYUXIWZIKGQID-UHFFFAOYSA-N
XLogP3.03
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.03
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
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)phenyl]methyl]benzoic acid
CID 156021783
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
4-(4-Fluorophenyl)-3-fluorosulfonylbenzoic acid
CID 145946042
4-[(4-Carboxy-2,5-dimethyl-phenyl)disulfanyl]-2,5-dimethyl-benzoic acid
CID 275065
4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid
CID 852335
3-(Chlorosulfonyl)-4-ethylbenzoic acid
CID 288021
3-(Chlorosulfonyl)-4-(propan-2-yl)benzoic acid
CID 309510

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid (CID 140967686) is 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is LVYUXIWZIKGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)11(14(20)21)7-13(10)24(19,22)23/h2-7H,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid?
4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 359.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 140967686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).