disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate

C6H12Na2O6S4 — CID 141236785

IUPACdisodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate
SMILESCC(C)(SSC(C)(C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H14O6S4.2Na/c1-5(2,15(7,8)9)13-14-6(3,4)16(10,11)12;;/h1-4H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyIUDLJAFQQGMYKS-UHFFFAOYSA-L
MW354.40 g/mol
LogP-5.06
Rot. Bonds5

About disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate

disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate (PubChem CID 141236785) has the molecular formula C6H12Na2O6S4 and a molecular weight of 354.40 g/mol. Its IUPAC name is disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate.

Molecular Properties

Compound Namedisodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate
PubChem CID141236785
Molecular FormulaC6H12Na2O6S4
Molecular Weight354.40 g/mol
Exact Mass353.93
IUPAC Namedisodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate
SMILESCC(C)(SSC(C)(C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H14O6S4.2Na/c1-5(2,15(7,8)9)13-14-6(3,4)16(10,11)12;;/h1-4H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyIUDLJAFQQGMYKS-UHFFFAOYSA-L
XLogP-5.06
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-5.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1,1-dibromoethanesulfonate
CID 23713258
sodium 2-methylbutane-2-sulfonate
CID 175907175
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
sodium triiodomethanesulfonate
CID 157469024
1,1,1-trifluoro-2-methylpropane-2-sulfonate
CID 159704009
trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
azanium N-tert-butylsulfamate
CID 87696521
sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
CID 175688576
tert-butylazanium;hydrogen sulfate
CID 24996679
tert-butylazanium;N-tert-butylsulfamate
CID 134113851
ditert-butyliodanium;trifluoromethanesulfonate
CID 87291991
sodium dicyano(iodo)methanesulfonate
CID 118510540

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate?
The IUPAC name of disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate (CID 141236785) is disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate.
What is the SMILES notation for disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate?
The canonical SMILES for disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate is CC(C)(SSC(C)(C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate?
The InChIKey is IUDLJAFQQGMYKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O6S4.2Na/c1-5(2,15(7,8)9)13-14-6(3,4)16(10,11)12;;/h1-4H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate?
disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate has a molecular weight of 354.40 g/mol, XLogP of -5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate is sourced from PubChem (CID 141236785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).