1-carbamimidoyl-1,2,3-benzotriazol-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 798693
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.c12[n+]([nH]nc1cccc2)C(=N)N
• Canonical SMILES: NC(=N)[n+]1[nH]nc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C7H7N5.C7H8O3S/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H3,8,9);2-5H,1H3,(H,8,9,10)
• InChIKey: AZPBDRUPTRGILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidoyl-1,2,3-benzotriazol-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-carbamimidoyl-1,2,3-benzotriazol-1-ium tosylate
• Synonyms: benzotriazole-1-carboxamidinium tosylate

Database IDs

• CAS Number: 163853-10-9

CALCULATED PROPERTIES

• Acid pKa: 18.831158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3855634
• LogD (pH = 7.4): -2.3855622
• Log P: -2.3855622
• Molar Refractivity: 65.2141 cm^3
• Polarizability: 17.452055 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%