1-(4-bromobenzenesulfonyl)guanidine

• ChemBase ID: 61132
• Molecular Formular: C7H8BrN3O2S
• Molecular Mass: 278.12632
• Monoisotopic Mass: 276.95205951
• SMILES: S(=O)(=O)(NC(=N)N)c1ccc(cc1)Br
• Canonical SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrN3O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: DSRKIDJIFPYXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01882526
• PubChem SID: 162026873
• PubChem CID: 4424591

CALCULATED PROPERTIES

• Acid pKa: 9.216936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77818286
• LogD (pH = 7.4): 1.0618399
• Log P: 1.0729202
• Molar Refractivity: 66.6754 cm^3
• Polarizability: 22.323915 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