2-(2,6-dichlorobenzenesulfonamido)acetic acid

• ChemBase ID: 231982
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H7Cl2NO4S/c9-5-2-1-3-6(10)8(5)16(14,15)11-4-7(12)13/h1-3,11H,4H2,(H,12,13)
• InChIKey: QRVMUGYJNLHEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,6-dichlorobenzenesulfonamidoacetic acid
• Synonyms: (2,6-Dichloro-benzenesulfonylamino)-acetic acid

Database IDs

• CAS Number: 19818-06-5
• MDL Number: MFCD03619051
• PubChem SID: 164287892
• PubChem CID: 697935

CALCULATED PROPERTIES

• Acid pKa: 2.5907717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3285197
• LogD (pH = 7.4): -2.0977833
• Log P: 1.4890254
• Molar Refractivity: 58.8068 cm^3
• Polarizability: 23.90023 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%