disodium [8-(sulfonatomethyl)-1,2,5,6-tetrathiocan-3-yl]methanesulfonate dihydrate

• ChemBase ID: 186133
• Molecular Formular: C6H14Na2O8S6
• Molecular Mass: 452.5401
• Monoisotopic Mass: 451.88083197
• SMILES: S(=O)(=O)(CC1SSC(CS(=O)(=O)[O-])CSSC1)[O-].[Na+].[Na+].O.O
• Canonical SMILES: [O-]S(=O)(=O)CC1SSC(CSSC1)CS(=O)(=O)[O-].O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H12O6S6.2Na.2H2O/c7-17(8,9)3-5-1-13-14-2-6(16-15-5)4-18(10,11)12;;;;/h5-6H,1-4H2,(H,7,8,9)(H,10,11,12);;;2*1H2/q;2*+1;;/p-2
• InChIKey: XIMXXPVJKSXYET-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [8-(sulfonatomethyl)-1,2,5,6-tetrathiocan-3-yl]methanesulfonate dihydrate
• IUPAC Traditional name: disodium [8-(sulfonatomethyl)-1,2,5,6-tetrathiocan-3-yl]methanesulfonate dihydrate

Database IDs

• PubChem SID: 164242043
• PubChem CID: 52993450

CALCULATED PROPERTIES

• Acid pKa: -1.6444899
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.8658934
• LogD (pH = 7.4): -4.8659267
• Log P: -0.11312943
• Molar Refractivity: 76.5768 cm^3
• Polarizability: 32.691372 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+, 2 H2O
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds