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

• ChemBase ID: 237301
• Molecular Formular: C11H15NO6S
• Molecular Mass: 289.3049
• Monoisotopic Mass: 289.06200821
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCOC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCOC)C(=O)O
• InChI: InChI=1S/C11H15NO6S/c1-17-6-5-12-19(15,16)10-7-8(11(13)14)3-4-9(10)18-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: QEBWXIGRBWJXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 4-methoxy-3-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06349003
• PubChem SID: 164293211
• PubChem CID: 2119869

CALCULATED PROPERTIES

• Acid pKa: 4.0577154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.198289
• LogD (pH = 7.4): -2.8711903
• Log P: 0.2558888
• Molar Refractivity: 67.8755 cm^3
• Polarizability: 26.836079 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%