3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

• ChemBase ID: 287060
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: O=S(=O)(c1c(C)c(N)c(C)c(N)c1C)O
• Canonical SMILES: Cc1c(N)c(C)c(c(c1S(=O)(=O)O)C)N
• InChI: InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)
• InChIKey: PKKGGWLTUCMSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3,5-diamino-2,4,6-trimethylbenzenesulfonic acid
• Synonyms: 3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid

Database IDs

• CAS Number: 32432-55-6
• MDL Number: MFCD00043827
• PubChem SID: 180672591
• PubChem CID: 94430

CALCULATED PROPERTIES

• Acid pKa: -3.4151301
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34346074
• LogD (pH = 7.4): -1.2907369
• Log P: 0.70263165
• Molar Refractivity: 61.2049 cm^3
• Polarizability: 22.544245 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%