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

• ChemBase ID: 297237
• Molecular Formular: C19H14ClNO5S
• Molecular Mass: 403.83616
• Monoisotopic Mass: 403.02812123
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O)Cl
• Canonical SMILES: Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H14ClNO5S/c20-17-3-1-2-4-18(17)26-15-9-11-16(12-10-15)27(24,25)21-14-7-5-13(6-8-14)19(22)23/h1-12,21H,(H,22,23)
• InChIKey: OMOBIVNVBIPQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 4-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
• Synonyms: 4-[4-(2-Chlorophenoxy)phenylsulfonylamino]benzoic acid; 4-[4-(2-氯苯氧基)苯基磺酰胺]苯甲酸

Database IDs

• CAS Number: 606944-48-3
• MDL Number: MFCD06261211
• PubChem SID: 180682768
• PubChem CID: 3530954

CALCULATED PROPERTIES

• Acid pKa: 4.489753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1728883
• LogD (pH = 7.4): 1.3590641
• Log P: 4.222826
• Molar Refractivity: 101.192 cm^3
• Polarizability: 39.77937 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°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%