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

• ChemBase ID: 297206
• Molecular Formular: C19H14ClNO5S
• Molecular Mass: 403.83616
• Monoisotopic Mass: 403.02812123
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O)Cl
• Canonical SMILES: Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H14ClNO5S/c20-17-6-1-2-7-18(17)26-15-8-10-16(11-9-15)27(24,25)21-14-5-3-4-13(12-14)19(22)23/h1-12,21H,(H,22,23)
• InChIKey: QXSFFURZDXELKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 3-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
• Synonyms: 3-[4-(2-Chlorophenoxy)phenylsulfonamido]benzoic acid; 3-[4-(2-氯苯氧基)苯基磺酰胺基]苯甲酸

Database IDs

• CAS Number: 606944-47-2
• MDL Number: MFCD06261210
• PubChem SID: 180682737
• PubChem CID: 3530953

CALCULATED PROPERTIES

• Acid pKa: 3.9658778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6795938
• LogD (pH = 7.4): 0.9720098
• Log P: 4.222826
• Molar Refractivity: 101.192 cm^3
• Polarizability: 39.77984 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°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%