disodium 2-({8-[(2-sulfonatoethoxy)methyl]-1,2,5,6-tetrathiocan-3-yl}methoxy)ethane-1-sulfonate

• ChemBase ID: 185471
• Molecular Formular: C10H18Na2O8S6
• Molecular Mass: 504.61466
• Monoisotopic Mass: 503.9121321
• SMILES: S(=O)(=O)([O-])CCOCC1SSC(CSSC1)COCCS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCOCC1SSC(COCCS(=O)(=O)[O-])CSSC1.[Na+].[Na+]
• InChI: InChI=1S/C10H20O8S6.2Na/c11-23(12,13)3-1-17-5-9-7-19-20-8-10(22-21-9)6-18-2-4-24(14,15)16;;/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
• InChIKey: UNTROZUSFALDEG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-({8-[(2-sulfonatoethoxy)methyl]-1,2,5,6-tetrathiocan-3-yl}methoxy)ethane-1-sulfonate
• IUPAC Traditional name: disodium 2-({8-[(2-sulfonatoethoxy)methyl]-1,2,5,6-tetrathiocan-3-yl}methoxy)ethanesulfonate

Database IDs

• PubChem SID: 164241381
• PubChem CID: 16396304

CALCULATED PROPERTIES

• Acid pKa: -1.4605138
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -4.959833
• LogD (pH = 7.4): -4.9598775
• Log P: -0.20708044
• Molar Refractivity: 98.6638 cm^3
• Polarizability: 41.472023 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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