2-(3,4-dimethoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228505
• Molecular Formular: C15H15NO6S
• Molecular Mass: 337.3477
• Monoisotopic Mass: 337.06200821
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H15NO6S/c1-21-13-8-7-10(9-14(13)22-2)23(19,20)16-12-6-4-3-5-11(12)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: VQBNWHIIZMCLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(3,4-dimethoxybenzenesulfonamido)benzoic acid
• Synonyms: 2-(3,4-Dimethoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02711601
• PubChem SID: 164284415
• PubChem CID: 2329216

CALCULATED PROPERTIES

• Acid pKa: 4.033615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32534695
• LogD (pH = 7.4): -1.4029932
• Log P: 1.8031515
• Molar Refractivity: 83.0728 cm^3
• Polarizability: 32.645847 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.997

Product Information

• Purity: 95%