2-(3,4-dichlorobenzenesulfonamido)-3-hydroxybutanoic acid

• ChemBase ID: 250942
• Molecular Formular: C10H11Cl2NO5S
• Molecular Mass: 328.16904
• Monoisotopic Mass: 326.97349882
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C10H11Cl2NO5S/c1-5(14)9(10(15)16)13-19(17,18)6-2-3-7(11)8(12)4-6/h2-5,9,13-14H,1H3,(H,15,16)
• InChIKey: PJGCWKMZBLUPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(3,4-dichlorobenzenesulfonamido)-3-hydroxybutanoic acid
• Synonyms: 2-{[(3,4-dichlorophenyl)sulfonyl]amino}-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD07296342
• PubChem SID: 164306852
• PubChem CID: 4839933

CALCULATED PROPERTIES

• Acid pKa: 2.76823
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2410432
• LogD (pH = 7.4): -2.0793402
• Log P: 1.4274546
• Molar Refractivity: 69.2632 cm^3
• Polarizability: 28.19951 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%