3-[(carboxymethyl)sulfamoyl]-4-methoxybenzoic acid

• ChemBase ID: 243143
• Molecular Formular: C10H11NO7S
• Molecular Mass: 289.26184
• Monoisotopic Mass: 289.0256227
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H11NO7S/c1-18-7-3-2-6(10(14)15)4-8(7)19(16,17)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: MOMBQPKCHILAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carboxymethyl)sulfamoyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(carboxymethylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-{[(carboxymethyl)amino]sulfonyl}-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06375876
• PubChem SID: 164299053
• PubChem CID: 2462933

CALCULATED PROPERTIES

• Acid pKa: 2.4816349
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5663342
• LogD (pH = 7.4): -6.8577156
• Log P: -0.21915239
• Molar Refractivity: 62.9166 cm^3
• Polarizability: 24.959515 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%