2-(3-fluorobenzenesulfonamido)acetic acid

• ChemBase ID: 232826
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H8FNO4S/c9-6-2-1-3-7(4-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: LNAOZODYXFPHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-fluorobenzenesulfonamidoacetic acid
• Synonyms: {[(3-fluorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04627901
• PubChem SID: 164288736
• PubChem CID: 2408994

CALCULATED PROPERTIES

• Acid pKa: 2.6686213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3291051
• LogD (pH = 7.4): -3.083578
• Log P: 0.4236379
• Molar Refractivity: 49.4136 cm^3
• Polarizability: 19.728481 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%