disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate

C7H12F2Na2O9S2 — CID 172748865

IUPACdisodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H12F2O5S.2Na.H2O4S/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;;;1-5(2,3)4/h4H2,1-3H3,(H,11,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyKCCVIPPIXZEVTF-UHFFFAOYSA-L
MW388.27 g/mol
LogP-6.27
Rot. Bonds3

About disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate

disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate (PubChem CID 172748865) has the molecular formula C7H12F2Na2O9S2 and a molecular weight of 388.27 g/mol. Its IUPAC name is disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate.

Molecular Properties

Compound Namedisodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
PubChem CID172748865
Molecular FormulaC7H12F2Na2O9S2
Molecular Weight388.27 g/mol
Exact Mass387.97
IUPAC Namedisodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H12F2O5S.2Na.H2O4S/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;;;1-5(2,3)4/h4H2,1-3H3,(H,11,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyKCCVIPPIXZEVTF-UHFFFAOYSA-L
XLogP-6.27
TPSA160.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 5-6.27
H-Bond Donors ≤ 51
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

(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
CID 173011787
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
CID 118231775
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate?
The IUPAC name of disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate (CID 172748865) is disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate.
What is the SMILES notation for disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate?
The canonical SMILES for disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate?
The InChIKey is KCCVIPPIXZEVTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12F2O5S.2Na.H2O4S/c1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;;;1-5(2,3)4/h4H2,1-3H3,(H,11,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate?
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate has a molecular weight of 388.27 g/mol, XLogP of -6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate is sourced from PubChem (CID 172748865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).