potassium 2-[(ethoxymethanethioyl)sulfanyl]ethane-1-sulfonate

• ChemBase ID: 168782
• Molecular Formular: C5H9KO4S3
• Molecular Mass: 268.41586
• Monoisotopic Mass: 267.93000345
• SMILES: CCOC(=S)SCCS(=O)(=O)[O-].[K+]
• Canonical SMILES: CCOC(=S)SCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C5H10O4S3.K/c1-2-9-5(10)11-3-4-12(6,7)8;/h2-4H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: UZUARVALXSMVID-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(ethoxymethanethioyl)sulfanyl]ethane-1-sulfonate
• IUPAC Traditional name: potassium 2-[(ethoxymethanethioyl)sulfanyl]ethanesulfonate
• Synonyms: 2-[(Ethoxythioxomethyl)thio]-ethanesulfonic Acid Potassium Salt; Ethyl Xanthic Acid 2-Sulfoethyl Ester Potassium Salt

Database IDs

• PubChem SID: 162262914
• PubChem CID: 71316677

CALCULATED PROPERTIES

• Acid pKa: -0.8722771
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0726033
• LogD (pH = 7.4): -1.0726464
• Log P: 1.3037518
• Molar Refractivity: 51.8394 cm^3
• Polarizability: 21.771545 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E931985

Intermediate in the synthesis of an impurity of Mesna (M225750).