2-(4-fluorobenzenesulfonamido)ethanimidamide hydrochloride

• ChemBase ID: 241579
• Molecular Formular: C8H11ClFN3O2S
• Molecular Mass: 267.7082432
• Monoisotopic Mass: 267.02445351
• SMILES: S(=O)(=O)(NCC(=N)N)c1ccc(cc1)F.Cl
• Canonical SMILES: NC(=N)CNS(=O)(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C8H10FN3O2S.ClH/c9-6-1-3-7(4-2-6)15(13,14)12-5-8(10)11;/h1-4,12H,5H2,(H3,10,11);1H
• InChIKey: CNRHPFNJCWIBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)ethanimidamide hydrochloride
• Synonyms: 2-(4-fluorobenzenesulfonamido)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22421905
• PubChem SID: 164297489
• PubChem CID: 71756819

CALCULATED PROPERTIES

• Acid pKa: 10.3350725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7280636
• LogD (pH = 7.4): -2.6646674
• Log P: -1.0715153
• Molar Refractivity: 63.8299 cm^3
• Polarizability: 20.952906 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%