1-(4-fluorobenzenesulfonyl)guanidine

• ChemBase ID: 61131
• Molecular Formular: C7H8FN3O2S
• Molecular Mass: 217.2207232
• Monoisotopic Mass: 217.03212573
• SMILES: S(=O)(=O)(NC(=N)N)c1ccc(cc1)F
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H8FN3O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: SZDPXDDUQKHKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)guanidine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)guanidine
• Synonyms: N-[Amino(imino)methyl]-4-fluorobenzenesulfonamide

Database IDs

• MDL Number: MFCD01882523
• PubChem SID: 162026872
• PubChem CID: 4670471

CALCULATED PROPERTIES

• Acid pKa: 9.353879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12554438
• LogD (pH = 7.4): 0.4366698
• Log P: 0.44686946
• Molar Refractivity: 59.269 cm^3
• Polarizability: 19.138813 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false