4-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 24692
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: DGVPSAQTQGLBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)benzoic acid
• Synonyms: 4-[(Dimethylamino)sulfonyl]benzoic acid; 4-Dimethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 1206-37-7
• MDL Number: MFCD00721975
• PubChem SID: 160987999
• PubChem CID: 14572

CALCULATED PROPERTIES

• Acid pKa: 3.5357041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.273112
• LogD (pH = 7.4): -2.6802006
• Log P: 0.6842116
• Molar Refractivity: 55.2655 cm^3
• Polarizability: 21.70507 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: 0.329
• Hydrophobicity(logP): 1.255

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%