N'-hydroxy-4-methanesulfonylbenzene-1-carboximidamide

• ChemBase ID: 268456
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1ccc(/C(=N/O)/N)cc1)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)S(=O)(=O)C)\N
• InChI: InChI=1S/C8H10N2O3S/c1-14(12,13)7-4-2-6(3-5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: ASVKDPCGOIIZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-methanesulfonylbenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-methanesulfonylbenzenecarboximidamide
• Synonyms: N'-hydroxy-4-methanesulfonylbenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD04035719
• PubChem SID: 164324366
• PubChem CID: 26817824

CALCULATED PROPERTIES

• Acid pKa: 8.247758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.282852
• LogD (pH = 7.4): -0.32768327
• Log P: -0.2691589
• Molar Refractivity: 53.0838 cm^3
• Polarizability: 20.748955 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.617

Product Information

• Purity: 95%