3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium

C8H14F2O5S — CID 158265529

IUPAC3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium
SMILESCC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)[O-].[CH3+]
InChIInChI=1S/C7H12F2O5S.CH3/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);1H3/q;+1/p-1
InChIKeyGIJVALHOFVTBGM-UHFFFAOYSA-M
MW260.26 g/mol
LogP1.16
Rot. Bonds4

About 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium

3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium (PubChem CID 158265529) has the molecular formula C8H14F2O5S and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium.

Molecular Properties

Compound Name3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium
PubChem CID158265529
Molecular FormulaC8H14F2O5S
Molecular Weight260.26 g/mol
Exact Mass260.05
IUPAC Name3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium
SMILESCC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)[O-].[CH3+]
InChIInChI=1S/C7H12F2O5S.CH3/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);1H3/q;+1/p-1
InChIKeyGIJVALHOFVTBGM-UHFFFAOYSA-M
XLogP1.16
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3,5,5,5-pentafluoro-2,2,4,4-tetramethylpentyl) acetate
CID 122500286
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
(2-carboxyoxy-2-methylpropyl) acetate
CID 151546232
2,2-dimethylpropyl acetate
CID 13552
2,2-difluorobutyl acetate
CID 58275605
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
CID 138481076
potassium 1,1,2,2,2-pentafluoroethanesulfonate
CID 23666373
1,1,2,2,2-pentafluoroethanesulfonate;tetramethylazanium
CID 139914355

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium?
The IUPAC name of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium (CID 158265529) is 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium.
What is the SMILES notation for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium?
The canonical SMILES for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium is CC(=O)OCC(C)(C)C(F)(F)S(=O)(=O)[O-].[CH3+].
What is the InChIKey of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium?
The InChIKey is GIJVALHOFVTBGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12F2O5S.CH3/c1-5(10)14-4-6(2,3)7(8,9)15(11,12)13;/h4H2,1-3H3,(H,11,12,13);1H3/q;+1/p-1.
What are the key properties of 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium?
3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium has a molecular weight of 260.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium is sourced from PubChem (CID 158265529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).