3-[(2-methylpropyl)sulfamoyl]benzoic acid

• ChemBase ID: 239503
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H15NO4S/c1-8(2)7-12-17(15,16)10-5-3-4-9(6-10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: GJTAKJCYTBUBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-methylpropyl)sulfamoyl]benzoic acid
• Synonyms: 3-[(isobutylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06357870
• PubChem SID: 164295413
• PubChem CID: 2512624

CALCULATED PROPERTIES

• Acid pKa: 3.745397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.050113063
• LogD (pH = 7.4): -1.5823512
• Log P: 1.7048388
• Molar Refractivity: 64.113 cm^3
• Polarizability: 25.355658 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%