2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]ethane-1-sulfonic acid

• ChemBase ID: 160516
• Molecular Formular: C5H8N4O3S2
• Molecular Mass: 236.27202
• Monoisotopic Mass: 236.00378214
• SMILES: n1c(nc(nc1)SCCS(=O)(=O)O)N
• Canonical SMILES: Nc1ncnc(n1)SCCS(=O)(=O)O
• InChI: InChI=1S/C5H8N4O3S2/c6-4-7-3-8-5(9-4)13-1-2-14(10,11)12/h3H,1-2H2,(H,10,11,12)(H2,6,7,8,9)
• InChIKey: ICGPQDWXRMFMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]ethanesulfonic acid
• Synonyms: 2-(4-Amino-1,3,5-triazin-2-yl)sulfanylethanesulfonic Acid Potassium Salt

Database IDs

• PubChem SID: 162254651
• PubChem CID: 71313365

CALCULATED PROPERTIES

• Acid pKa: -1.8243959
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.604419
• LogD (pH = 7.4): -2.6032138
• Log P: -3.332925
• Molar Refractivity: 54.7624 cm^3
• Polarizability: 20.413713 Å^3
• Polar Surface Area: 119.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A630680

2-(4-Amino-1,3,5-triazin-2-yl)sulfanylethanesulfonic acid is an impurity of Mesna (M225750).