4-[(1-methoxypropan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239810
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(NC(COC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: COCC(NS(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H15NO5S/c1-8(7-17-2)12-18(15,16)10-5-3-9(4-6-10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: MBNQQTANBNSZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methoxypropan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(1-methoxypropan-2-yl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(2-methoxy-1-methylethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06358664
• PubChem SID: 164295720
• PubChem CID: 4868382

CALCULATED PROPERTIES

• Acid pKa: 3.538149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.124838
• LogD (pH = 7.4): -2.5339
• Log P: 0.83013505
• Molar Refractivity: 65.8311 cm^3
• Polarizability: 26.09802 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%