2-(2-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 39629
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-5-3-2-4-7(8)10/h2-6,11H,1H3,(H,12,13)
• InChIKey: KLBAFJQIONZMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2-chlorobenzenesulfonamido)propanoic acid
• Synonyms: 2-{[(2-Chlorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• CAS Number: 250714-73-9
• MDL Number: MFCD00664350
• PubChem SID: 161002936
• PubChem CID: 2765049

CALCULATED PROPERTIES

• Acid pKa: 2.8185084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1711171
• LogD (pH = 7.4): -2.0467708
• Log P: 1.4537449
• Molar Refractivity: 58.4959 cm^3
• Polarizability: 23.710405 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%