2-(2,6-difluorobenzenesulfonamido)acetic acid

• ChemBase ID: 232787
• Molecular Formular: C8H7F2NO4S
• Molecular Mass: 251.2072864
• Monoisotopic Mass: 251.00638515
• SMILES: S(=O)(=O)(c1c(F)cccc1F)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C8H7F2NO4S/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: MSHZFLDBUGYYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,6-difluorobenzenesulfonamidoacetic acid
• Synonyms: {[(2,6-difluorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04625519
• PubChem SID: 164288697
• PubChem CID: 2405259

CALCULATED PROPERTIES

• Acid pKa: 2.5253704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.307808
• LogD (pH = 7.4): -3.2344143
• Log P: 0.56633985
• Molar Refractivity: 49.63 cm^3
• Polarizability: 19.602507 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%