2-[2-(4-fluorobenzenesulfonamido)acetamido]acetic acid

• ChemBase ID: 249752
• Molecular Formular: C10H11FN2O5S
• Molecular Mass: 290.2681432
• Monoisotopic Mass: 290.03727068
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(cc1)F)NCC(=O)O
• InChI: InChI=1S/C10H11FN2O5S/c11-7-1-3-8(4-2-7)19(17,18)13-5-9(14)12-6-10(15)16/h1-4,13H,5-6H2,(H,12,14)(H,15,16)
• InChIKey: VJGJPVSEACHTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorobenzenesulfonamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(4-fluorobenzenesulfonamido)acetamido]acetic acid
• Synonyms: [({[(4-fluorophenyl)sulfonyl]amino}acetyl)amino]acetic acid

Database IDs

• MDL Number: MFCD07322799
• PubChem SID: 164305662
• PubChem CID: 4962651

CALCULATED PROPERTIES

• Acid pKa: 2.6917129
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4150722
• LogD (pH = 7.4): -4.185051
• Log P: -0.68164533
• Molar Refractivity: 62.2171 cm^3
• Polarizability: 24.68909 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%