4-[4-(2-methoxyphenoxy)benzenesulfonamidomethyl]benzoic acid

• ChemBase ID: 297303
• Molecular Formular: C21H19NO6S
• Molecular Mass: 413.44366
• Monoisotopic Mass: 413.09330833
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO6S/c1-27-19-4-2-3-5-20(19)28-17-10-12-18(13-11-17)29(25,26)22-14-15-6-8-16(9-7-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
• InChIKey: SQSVKGCKTUPPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyphenoxy)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[4-(2-methoxyphenoxy)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-[4-(2-Methoxyphenoxy)phenylsulfonylaminomethyl]benzoic acid; 4-[4-(2-甲氧基苯氧基)苯基磺酰胺甲基]苯甲酸

Database IDs

• CAS Number: 885268-84-8
• MDL Number: MFCD06409361
• PubChem SID: 180682834
• PubChem CID: 44669135

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0805511
• LogD (pH = 7.4): 0.4066289
• Log P: 3.5276246
• Molar Refractivity: 107.6854 cm^3
• Polarizability: 42.23071 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°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%