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

• ChemBase ID: 294830
• Molecular Formular: C6H14O6S2
• Molecular Mass: 246.30176
• Monoisotopic Mass: 246.02318017
• SMILES: O=S(=O)(CCS(=O)(=O)CCO)CCO
• Canonical SMILES: OCCS(=O)(=O)CCS(=O)(=O)CCO
• InChI: InChI=1S/C6H14O6S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h7-8H,1-6H2
• InChIKey: ZXTWNSRETGZRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethanesulfonyl)ethanesulfonyl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-hydroxyethanesulfonyl)ethanesulfonyl]ethanol
• Synonyms: 2,2'-(Ethane-1,2-diyldisulfonyl)diethanol

Database IDs

• CAS Number: 7484-34-6
• PubChem SID: 180680361
• PubChem CID: 303512

CALCULATED PROPERTIES

• Acid pKa: 14.596001
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5449157
• LogD (pH = 7.4): -3.5449157
• Log P: -3.5449157
• Molar Refractivity: 49.6952 cm^3
• Polarizability: 21.646849 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%