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

• ChemBase ID: 297291
• Molecular Formular: C20H16ClNO5S
• Molecular Mass: 417.86274
• Monoisotopic Mass: 417.0437713
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)Cl
• Canonical SMILES: Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24)
• InChIKey: NSXMPQYOUHHCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenoxy)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[4-(2-chlorophenoxy)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-[4-(2-Chlorophenoxy)phenylsulfonylaminomethyl]benzoic acid; 4-[ 4-(2-氯苯氧基)苯基磺酰基氨甲基]苯甲酸

Database IDs

• CAS Number: 727689-54-5
• MDL Number: MFCD05866544
• PubChem SID: 180682822
• PubChem CID: 2241575

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.842267
• LogD (pH = 7.4): 1.1683486
• Log P: 4.2893405
• Molar Refractivity: 106.027 cm^3
• Polarizability: 41.615482 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195°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%