3-(2,6-dichlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 233857
• Molecular Formular: C9H9Cl2NO4S
• Molecular Mass: 298.14306
• Monoisotopic Mass: 296.96293413
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H9Cl2NO4S/c10-6-2-1-3-7(11)9(6)17(15,16)12-5-4-8(13)14/h1-3,12H,4-5H2,(H,13,14)
• InChIKey: ALZFPJUXLAZZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,6-dichlorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(2,6-dichlorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD03619052
• PubChem SID: 164289767
• PubChem CID: 697936

CALCULATED PROPERTIES

• Acid pKa: 3.1637793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5863307
• LogD (pH = 7.4): -1.8054845
• Log P: 1.7260381
• Molar Refractivity: 63.5062 cm^3
• Polarizability: 25.706795 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%