4-[(2-methylpropyl)sulfamoyl]benzoic acid

• ChemBase ID: 256261
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H15NO4S/c1-8(2)7-12-17(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: VKGRSBHIZXZUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methylpropyl)sulfamoyl]benzoic acid
• Synonyms: 4-[(isobutylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 10252-68-3
• MDL Number: MFCD04035129
• PubChem SID: 164312171
• PubChem CID: 611819

CALCULATED PROPERTIES

• Acid pKa: 3.5390952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24922341
• LogD (pH = 7.4): -1.6588817
• Log P: 1.7048388
• Molar Refractivity: 64.113 cm^3
• Polarizability: 25.356255 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%