1,3,5-triazinane-2,4,6-triimine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 87214
• Molecular Formular: C10H14N6O3S
• Molecular Mass: 298.32156
• Monoisotopic Mass: 298.08480934
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.[nH]1c(=N)[nH]c(=N)[nH]c1=N
• Canonical SMILES: N=c1[nH]c(=N)[nH]c(=N)[nH]1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C3H6N6/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-7-2(5)9-3(6)8-1/h2-5H,1H3,(H,8,9,10);(H6,4,5,6,7,8,9)
• InChIKey: STSQYDBAXOVDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-2,4,6-triimine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: melamine para-toluene sulfonate
• Synonyms: Melamine p-toluenesulphonate

Database IDs

• CAS Number: 13438-46-5
• MDL Number: MFCD08445619
• PubChem SID: 162074330
• PubChem CID: 44119137

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: 1
• Lipinski's Rule of Five: true