dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate

C3H4F2Li2O8S2 — CID 118676398

IUPACdilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
SMILESO=S(=O)([O-])OCC(F)(F)COS(=O)(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C3H6F2O8S2.2Li/c4-3(5,1-12-14(6,7)8)2-13-15(9,10)11;;/h1-2H2,(H,6,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyNLBAVKZUGDPOGE-UHFFFAOYSA-L
MW284.07 g/mol
LogP-7.42
Rot. Bonds6

About dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate

dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate (PubChem CID 118676398) has the molecular formula C3H4F2Li2O8S2 and a molecular weight of 284.07 g/mol. Its IUPAC name is dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate.

Molecular Properties

Compound Namedilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
PubChem CID118676398
Molecular FormulaC3H4F2Li2O8S2
Molecular Weight284.07 g/mol
Exact Mass283.96
IUPAC Namedilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
SMILESO=S(=O)([O-])OCC(F)(F)COS(=O)(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C3H6F2O8S2.2Li/c4-3(5,1-12-14(6,7)8)2-13-15(9,10)11;;/h1-2H2,(H,6,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyNLBAVKZUGDPOGE-UHFFFAOYSA-L
XLogP-7.42
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 5-7.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
CID 102271265
lithium fluoromethyl sulfate
CID 118676430
potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
CID 168867676
azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate
CID 141385996
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 138395093
ethyl sulfate;yttrium(3+)
CID 57361497
dysprosium(3+);ethyl sulfate
CID 57346753
sodium hydroxymethyl sulfate
CID 23709001
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane
CID 159581242

Frequently Asked Questions

What is the IUPAC name of dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate?
The IUPAC name of dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate (CID 118676398) is dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate.
What is the SMILES notation for dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate?
The canonical SMILES for dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate is O=S(=O)([O-])OCC(F)(F)COS(=O)(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate?
The InChIKey is NLBAVKZUGDPOGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6F2O8S2.2Li/c4-3(5,1-12-14(6,7)8)2-13-15(9,10)11;;/h1-2H2,(H,6,7,8)(H,9,10,11);;/q;2*+1/p-2.
What are the key properties of dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate?
dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate has a molecular weight of 284.07 g/mol, XLogP of -7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate is sourced from PubChem (CID 118676398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).