[amino(3-methanesulfonylphenyl)methylidene]azanylium chloride

• ChemBase ID: 802402
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: C(=[N+])(c1cc(ccc1)S(=O)(=O)C)N.[Cl-]
• Canonical SMILES: NC(=[N+])c1cccc(c1)S(=O)(=O)C.[Cl-]
• InChI: InChI=1S/C8H9N2O2S.ClH/c1-13(11,12)7-4-2-3-6(5-7)8(9)10;/h2-5H,9H2,1H3;1H/q+1;/p-1
• InChIKey: AVCADIRYFWEJPW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3-methanesulfonylphenyl)methylidene]azanylium chloride
• IUPAC Traditional name: [amino(3-methanesulfonylphenyl)methylidene]azanylium chloride
• Synonyms: AMINO[3-(METHYLSULFONYL)PHENYL]METHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 18.68633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24817419
• LogD (pH = 7.4): -0.24817419
• Log P: -0.24817419
• Molar Refractivity: 49.2621 cm^3
• Polarizability: 19.711967 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%