2-(2,6-dichlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 233716
• Molecular Formular: C9H9Cl2NO4S
• Molecular Mass: 298.14306
• Monoisotopic Mass: 296.96293413
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H9Cl2NO4S/c1-5(9(13)14)12-17(15,16)8-6(10)3-2-4-7(8)11/h2-5,12H,1H3,(H,13,14)
• InChIKey: PAUBDKVONJBMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03619056
• PubChem SID: 164289626
• PubChem CID: 3729097

CALCULATED PROPERTIES

• Acid pKa: 2.697765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6716725
• LogD (pH = 7.4): -1.5245286
• Log P: 2.0577896
• Molar Refractivity: 63.3007 cm^3
• Polarizability: 25.706764 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%