3,5-disulfonylheptane-1,4,7-triol

• ChemBase ID: 796993
• Molecular Formular: C7H14O7S2
• Molecular Mass: 274.31186
• Monoisotopic Mass: 274.01809479
• SMILES: C(C(C([S](=O)=O)CCO)O)([S](=O)=O)CCO
• Canonical SMILES: OCCC(C(C([S](=O)=O)CCO)O)[S](=O)=O
• InChI: InChI=1S/C7H16O7S2/c8-3-1-5(15(11)12)7(10)6(2-4-9)16(13)14/h5-10,15-16H,1-4H2
• InChIKey: HCQRXULXACNCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-disulfonylheptane-1,4,7-triol
• IUPAC Traditional name: 3,5-disulfonylheptane-1,4,7-triol
• Synonyms: 2,2'-(2-Hydroxypropane-1,3-diyldisulfonyl)diethanol

Database IDs

• CAS Number: 67006-34-2

CALCULATED PROPERTIES

• Acid pKa: 6.978911
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.3410854
• LogD (pH = 7.4): -3.9814646
• Log P: -3.3275
• Molar Refractivity: 55.6783 cm^3
• Polarizability: 24.16034 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%