1-(benzenesulfonyl)guanidine

• ChemBase ID: 61118
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: S(=O)(=O)(NC(=N)N)c1ccccc1
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H9N3O2S/c8-7(9)10-13(11,12)6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)
• InChIKey: BRSRNTJGTDYRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)guanidine
• IUPAC Traditional name: 1-(benzenesulfonyl)guanidine
• Synonyms: N-[Amino(imino)methyl]benzenesulfonamide

Database IDs

• CAS Number: 4392-37-4; 4392-37-4
• MDL Number: MFCD00159376
• PubChem SID: 162026859
• PubChem CID: 78104

CALCULATED PROPERTIES

• Acid pKa: 9.779284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21748148
• LogD (pH = 7.4): 0.2899524
• Log P: 0.30416754
• Molar Refractivity: 59.0526 cm^3
• Polarizability: 19.355858 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.265

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%