1-(3-methanesulfonamidophenyl)guanidine

• ChemBase ID: 117398
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: S(=O)(=O)(Nc1cc(NC(=N)N)ccc1)C
• Canonical SMILES: NC(=N)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H12N4O2S/c1-15(13,14)12-7-4-2-3-6(5-7)11-8(9)10/h2-5,12H,1H3,(H4,9,10,11)
• InChIKey: DAZIGWRHGQLIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)guanidine
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)guanidine
• Synonyms: N-(3-{[amino(imino)methyl]amino}phenyl)methanesulfonamide

Database IDs

• CAS Number: 57004-73-6
• MDL Number: MFCD11986906
• PubChem SID: 162102476
• PubChem CID: 12253721

CALCULATED PROPERTIES

• Acid pKa: 10.188695
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0867758
• LogD (pH = 7.4): -2.6932046
• Log P: -1.0371542
• Molar Refractivity: 68.875 cm^3
• Polarizability: 22.371603 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.475

Product Information

• Purity: 95+%