disodium 2-[({[2-sulfonato(2H4)ethyl]sulfanyl}carbonyl)sulfanyl](2H4)ethane-1-sulfonate

• ChemBase ID: 163669
• Molecular Formular: C5H8Na2O7S4
• Molecular Mass: 354.35236
• Monoisotopic Mass: 353.89482516
• SMILES: S(=O)(=O)(CCSC(=O)SCCS(=O)(=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C(SCCS(=O)(=O)[O-])SCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C5H10O7S4.2Na/c6-5(13-1-3-15(7,8)9)14-2-4-16(10,11)12;;/h1-4H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
• InChIKey: UECIXNXVLVZQST-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[({[2-sulfonato(^2H₄)ethyl]sulfanyl}carbonyl)sulfanyl](^2H₄)ethane-1-sulfonate
• IUPAC Traditional name: disodium 2-[({[2-sulfonato(^2H₄)ethyl]sulfanyl}carbonyl)sulfanyl](^2H₄)ethanesulfonate
• Synonyms: Di(sodium ethyl-2-sulfonate)-d8 Dithiocarbonate; 2,2'-[Carbonylbis(thio)]bisethanesulfonic Acid-d8 Disodium Salt

Database IDs

• PubChem SID: 162257804
• PubChem CID: 71314514

CALCULATED PROPERTIES

• Acid pKa: -1.931334
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -5.180469
• LogD (pH = 7.4): -5.180488
• Log P: -0.42769095
• Molar Refractivity: 59.1634 cm^3
• Polarizability: 25.645508 Å^3
• Polar Surface Area: 131.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177012

Labelled 2,2'-[Carbonylbis(thio)]bisethanesulfonic Acid Sodium Salt, an impurity of Mesna (M225750).