[(3-methanesulfonylphenyl)(methoxy)methylidene]azanylium chloride

• ChemBase ID: 802434
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: C(=[N+])(c1cc(ccc1)S(=O)(=O)C)OC.[Cl-]
• Canonical SMILES: COC(=[N+])c1cccc(c1)S(=O)(=O)C.[Cl-]
• InChI: InChI=1S/C9H10NO3S.ClH/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12;/h3-6H,1-2H3;1H/q+1;/p-1
• InChIKey: FPMHLRFDJVIHHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 19.672148
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37762582
• LogD (pH = 7.4): 0.37762582
• Log P: 0.37762582
• Molar Refractivity: 52.3558 cm^3
• Polarizability: 21.110195 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%