3-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 44491
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: ZYUAOEFMKIYOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(dimethylsulfamoyl)benzoic acid
• Synonyms: 3-[(Dimethylamino)sulfonyl]benzenecarboxylic acid; 3-[(Dimethylamino)sulphonyl]benzoic acid; 3-(Dimethylsulphamoyl)benzoic acid; 3-Dimethylsulfamoyl-benzoic acid; 3-(N,N-dimethylsulfamoyl)benzoic acid

Database IDs

• CAS Number: 7326-73-0
• MDL Number: MFCD02708231
• PubChem SID: 162049254
• PubChem CID: 4985762

CALCULATED PROPERTIES

• Acid pKa: 3.7446547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.071451
• LogD (pH = 7.4): -2.6027162
• Log P: 0.6842116
• Molar Refractivity: 55.2655 cm^3
• Polarizability: 21.70448 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 174 - 176 °C; 174-176°C
• Hydrophobicity(logP): 1.255

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%