2-(3-chlorobenzenesulfonamido)acetic acid

• ChemBase ID: 233562
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H8ClNO4S/c9-6-2-1-3-7(4-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: VQWFYPPYALIWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-chlorobenzenesulfonamidoacetic acid
• Synonyms: 2-(3-Chlorophenylsulfonylamino)acetic acid; N-(3-Chlorophenylsulfonyl)glycine; {[(3-chlorophenyl)sulfonyl]amino}acetic acid

Database IDs

• CAS Number: 565198-64-3
• MDL Number: MFCD04606904
• PubChem SID: 164289472
• PubChem CID: 2442124

CALCULATED PROPERTIES

• Acid pKa: 2.7024026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.83948
• LogD (pH = 7.4): -2.619144
• Log P: 0.8849806
• Molar Refractivity: 54.002 cm^3
• Polarizability: 21.873043 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143°C
• Hydrophobicity(logP): 1.704

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95%; 96%