2-(2,6-dichlorobenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 233730
• Molecular Formular: C11H13Cl2NO4S
• Molecular Mass: 326.19622
• Monoisotopic Mass: 324.99423426
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1c(Cl)cccc1Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H13Cl2NO4S/c1-6(2)9(11(15)16)14-19(17,18)10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)
• InChIKey: QRPXJCCPDGPZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621641
• PubChem SID: 164289640
• PubChem CID: 2960810

CALCULATED PROPERTIES

• Acid pKa: 2.957387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4428914
• LogD (pH = 7.4): -0.61546534
• Log P: 2.9452848
• Molar Refractivity: 72.2963 cm^3
• Polarizability: 29.331419 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.38

Product Information

• Purity: 95%