4-methanesulfonylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 813530
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: Cl.c1(ccc(cc1)S(=O)(=O)C)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H10N2O2S.ClH/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: NWSUEGIXYXLCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-methanesulfonylbenzenecarboximidamide hydrochloride
• Synonyms: 4-METHANESULFONYL-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 5434-06-0

CALCULATED PROPERTIES

• Acid pKa: 19.68919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.679996
• LogD (pH = 7.4): -2.5798397
• Log P: -0.26597717
• Molar Refractivity: 61.7341 cm^3
• Polarizability: 20.020014 Å^3
• Polar Surface Area: 84.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%