2-[(carbamimidamidomethanimidoyl)sulfanyl](2H4)ethane-1-sulfonic acid

• ChemBase ID: 169796
• Molecular Formular: C4H10N4O3S2
• Molecular Mass: 226.2772
• Monoisotopic Mass: 226.0194322
• SMILES: NC(=N)NC(=N)SCCS(=O)(=O)O
• Canonical SMILES: N=C(NC(=N)N)SCCS(=O)(=O)O
• InChI: InChI=1S/C4H10N4O3S2/c5-3(6)8-4(7)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H5,5,6,7,8)
• InChIKey: MFFQNMFIVBUMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamimidamidomethanimidoyl)sulfanyl](^2H₄)ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[(carbamimidamidomethanimidoyl)sulfanyl](^2H₄)ethanesulfonic acid
• Synonyms: 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid-d4

Database IDs

• PubChem SID: 162263928
• PubChem CID: 71317167

CALCULATED PROPERTIES

• Acid pKa: -1.1182281
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.4148698
• LogD (pH = 7.4): -1.891164
• Log P: -1.4850093
• Molar Refractivity: 70.5834 cm^3
• Polarizability: 19.762249 Å^3
• Polar Surface Area: 140.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G835252

Labelled 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid (G835250). 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid is an impurity of Mesna (M225750).