2-[4-(4-chlorophenyl)benzenesulfonamido]acetic acid

• ChemBase ID: 297114
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: c1cc(ccc1c1ccc(cc1)Cl)S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO4S/c15-12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(19,20)16-9-14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: HGCYZTUZASOKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)benzenesulfonamidoacetic acid
• Synonyms: 2-(4'-Chloro-4-biphenylylsulfonylamino)acetic acid; N-(4'-Chloro-4-biphenylylsulfonyl)glycine; N-(4'-氯-4-联苯基磺酰基)甘氨酸

Database IDs

• CAS Number: 885269-36-3
• MDL Number: MFCD06409449
• PubChem SID: 180682645
• PubChem CID: 44669162

CALCULATED PROPERTIES

• Acid pKa: 3.0763874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13971883
• LogD (pH = 7.4): -0.93320405
• Log P: 2.532206
• Molar Refractivity: 79.1382 cm^3
• Polarizability: 32.62739 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-191°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%