butane-1,4-disulfonic acid hydrate

• ChemBase ID: 293318
• Molecular Formular: C4H12O7S2
• Molecular Mass: 236.26388
• Monoisotopic Mass: 236.00244472
• SMILES: O=S(=O)(CCCCS(=O)(=O)O)O.O
• Canonical SMILES: OS(=O)(=O)CCCCS(=O)(=O)O.O
• InChI: InChI=1S/C4H10O6S2.H2O/c5-11(6,7)3-1-2-4-12(8,9)10;/h1-4H2,(H,5,6,7)(H,8,9,10);1H2
• InChIKey: BYSPXROQMZCYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,4-disulfonic acid hydrate
• IUPAC Traditional name: butane-1,4-disulfonic acid hydrate
• Synonyms: Butane-1,4-disulfonic acid hydrate

Database IDs

• PubChem SID: 180678849
• PubChem CID: 71710952

CALCULATED PROPERTIES

• Acid pKa: -1.8170078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.9633446
• LogD (pH = 7.4): -5.9633684
• Log P: -1.2105713
• Molar Refractivity: 40.8516 cm^3
• Polarizability: 17.731592 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%