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

• ChemBase ID: 237268
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO5S/c1-7(2)12-18(15,16)10-6-8(11(13)14)4-5-9(10)17-3/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: PKEODVXQCNEPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-[(isopropylamino)sulfonyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD05988402
• PubChem SID: 164293178
• PubChem CID: 2119871

CALCULATED PROPERTIES

• Acid pKa: 4.057665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37797913
• LogD (pH = 7.4): -2.0508685
• Log P: 1.0762472
• Molar Refractivity: 65.9994 cm^3
• Polarizability: 26.084597 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 197°C
• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%