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

• ChemBase ID: 233556
• Molecular Formular: C11H13Cl2NO4S
• Molecular Mass: 326.19622
• Monoisotopic Mass: 324.99423426
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C11H13Cl2NO4S/c1-6(2)10(11(15)16)14-19(17,18)7-3-4-8(12)9(13)5-7/h3-6,10,14H,1-2H3,(H,15,16)
• InChIKey: JPHWLKXMPXEGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606936
• PubChem SID: 164289466
• PubChem CID: 3859247

CALCULATED PROPERTIES

• Acid pKa: 2.938241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42663717
• LogD (pH = 7.4): -0.54636335
• Log P: 2.9452848
• Molar Refractivity: 72.2963 cm^3
• Polarizability: 29.311548 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.86

Product Information

• Purity: 95%