3-[4-(2-methoxyphenoxy)benzenesulfonamido]benzoic acid

• ChemBase ID: 297228
• Molecular Formular: C20H17NO6S
• Molecular Mass: 399.41708
• Monoisotopic Mass: 399.07765827
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H17NO6S/c1-26-18-7-2-3-8-19(18)27-16-9-11-17(12-10-16)28(24,25)21-15-6-4-5-14(13-15)20(22)23/h2-13,21H,1H3,(H,22,23)
• InChIKey: KQGHUSZNYWFNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenoxy)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 3-[4-(2-methoxyphenoxy)benzenesulfonamido]benzoic acid
• Synonyms: 3-[4-(2-Methoxyphenoxy)phenylsulfonylamino]benzoic acid; 3-[4-(2-甲氧基苯氧基)苯基磺酰胺基]苯甲酸

Database IDs

• CAS Number: 612044-42-5
• MDL Number: MFCD06261084
• PubChem SID: 180682759
• PubChem CID: 3492681

CALCULATED PROPERTIES

• Acid pKa: 3.9658775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9178729
• LogD (pH = 7.4): 0.20998222
• Log P: 3.4611099
• Molar Refractivity: 102.8504 cm^3
• Polarizability: 40.392895 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%