3-[(butan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239499
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(NC(CC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCC(NS(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H15NO4S/c1-3-8(2)12-17(15,16)10-6-4-5-9(7-10)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)
• InChIKey: MQMUKJSWCWYSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(sec-butyl)sulfamoyl]benzoic acid
• Synonyms: 3-[(sec-butylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 7326-76-3
• MDL Number: MFCD06357876
• PubChem SID: 164295409
• PubChem CID: 4868372

CALCULATED PROPERTIES

• Acid pKa: 3.7453036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0013987847
• LogD (pH = 7.4): -1.5308006
• Log P: 1.7564409
• Molar Refractivity: 64.0602 cm^3
• Polarizability: 25.355635 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%