4-methylbenzene-1-sulfonic acid; methoxymethanimidamide

• ChemBase ID: 173855
• Molecular Formular: C9H14N2O4S
• Molecular Mass: 246.28346
• Monoisotopic Mass: 246.06742794
• SMILES: NC(=N)OC.c1cc(ccc1S(=O)(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.COC(=N)N
• InChI: InChI=1S/C7H8O3S.C2H6N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-2(3)4/h2-5H,1H3,(H,8,9,10);1H3,(H3,3,4)
• InChIKey: CXDJHKQXACSXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; methoxymethanimidamide
• IUPAC Traditional name: methoxymethanimidamide; toluenesulfonic acid
• Synonyms: O-Methylisourea p-Toluenesulfonate; Carbamimidic Acid Methyl Ester, 4-Methylbenzenesulfonate; NSC 64951; O-Methyliso Urea Tosylate Salt

Database IDs

• CAS Number: 7356-58-3
• PubChem SID: 164229765
• PubChem CID: 248258

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M314980

An intermediate in the production of Guanidinoacetic Acid

REFERENCES

• Kennelly, P., et al.: J. Mol. Biol., 145, 583 (1981)