1-(4-methylbenzenesulfonyl)guanidine

• ChemBase ID: 61130
• Molecular Formular: C8H11N3O2S
• Molecular Mass: 213.25684
• Monoisotopic Mass: 213.05719761
• SMILES: S(=O)(=O)(NC(=N)N)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H11N3O2S/c1-6-2-4-7(5-3-6)14(12,13)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: YMXFYAAVYBVOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6584-12-9
• MDL Number: MFCD03966851
• PubChem SID: 162026871
• PubChem CID: 2392241

CALCULATED PROPERTIES

• Acid pKa: 9.998593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40219897
• LogD (pH = 7.4): 0.8079027
• Log P: 0.8175889
• Molar Refractivity: 64.0938 cm^3
• Polarizability: 21.111305 Å^3
• Polar Surface Area: 96.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.234

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%