5-(dimethylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 238657
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13NO4S/c1-7-4-5-8(6-9(7)10(12)13)16(14,15)11(2)3/h4-6H,1-3H3,(H,12,13)
• InChIKey: RAVFMMUDGWITRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(dimethylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06353543
• PubChem SID: 164294567
• PubChem CID: 2473199

CALCULATED PROPERTIES

• Acid pKa: 3.625764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6728648
• LogD (pH = 7.4): -2.1362414
• Log P: 1.197633
• Molar Refractivity: 60.3067 cm^3
• Polarizability: 23.457203 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%