2-[(2-hydroxyethanesulfonyl)methanesulfonyl]ethan-1-ol

• ChemBase ID: 77550
• Molecular Formular: C5H12O6S2
• Molecular Mass: 232.27518
• Monoisotopic Mass: 232.0075301
• SMILES: S(=O)(=O)(CCO)CS(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)CS(=O)(=O)CCO
• InChI: InChI=1S/C5H12O6S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h6-7H,1-5H2
• InChIKey: FBKUSAIWUANQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethanesulfonyl)methanesulfonyl]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethanesulfonyl)methanesulfonyl]ethanol
• Synonyms: Bis[(2-hydroxyethyl)sulphonyl]methane

Database IDs

• CAS Number: 41123-69-7
• MDL Number: MFCD01752903
• PubChem SID: 162042422
• PubChem CID: 94515

CALCULATED PROPERTIES

• Acid pKa: 14.59366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2838461
• LogD (pH = 7.4): -3.2838461
• Log P: -3.2838461
• Molar Refractivity: 44.9391 cm^3
• Polarizability: 19.844538 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant