3-[methyl(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 234398
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(N(S(=O)(=O)c1cccc(c1)C(=O)O)C)C
• InChI: InChI=1S/C11H15NO4S/c1-8(2)12(3)17(15,16)10-6-4-5-9(7-10)11(13)14/h4-8H,1-3H3,(H,13,14)
• InChIKey: BBDQQBLOJJWZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[isopropyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[isopropyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05270845
• PubChem SID: 164290308
• PubChem CID: 2103950

CALCULATED PROPERTIES

• Acid pKa: 3.7444577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29825845
• LogD (pH = 7.4): -1.8294175
• Log P: 1.4575946
• Molar Refractivity: 64.4329 cm^3
• Polarizability: 25.355478 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%