2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate

C58H88F16O37S6-6 — CID 157244105

IUPAC2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H20F2O7S.C10H16F4O6S.C10H16F2O7S.C9H14F4O5S.C9H14F2O7S.C8H14F2O5S/c1-4-11(2,3)9(15)20-7-5-6-8-21-10(16)12(13,14)22(17,18)19;1-4-8(2,3)7(15)19-5-6-20-9(11,12)10(13,14)21(16,17)18;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-4-7(2,3)6(14)18-5-8(10,11)9(12,13)19(15,16)17;1-4-8(2,3)6(12)17-5-18-7(13)9(10,11)19(14,15)16;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-8H2,1-3H3,(H,17,18,19);4-6H2,1-3H3,(H,16,17,18);4-6H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,14,15,16);4-5H2,1-3H3,(H,12,13,14)/p-6
InChIKeyAVOAJJBRKOSLFE-UHFFFAOYSA-H
MW1873.67 g/mol
LogP7.23
Rot. Bonds41

About 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate

2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate (PubChem CID 157244105) has the molecular formula C58H88F16O37S6-6 and a molecular weight of 1873.67 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate
PubChem CID157244105
Molecular FormulaC58H88F16O37S6-6
Molecular Weight1873.67 g/mol
Exact Mass1872.31
IUPAC Name2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H20F2O7S.C10H16F4O6S.C10H16F2O7S.C9H14F4O5S.C9H14F2O7S.C8H14F2O5S/c1-4-11(2,3)9(15)20-7-5-6-8-21-10(16)12(13,14)22(17,18)19;1-4-8(2,3)7(15)19-5-6-20-9(11,12)10(13,14)21(16,17)18;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-4-7(2,3)6(14)18-5-8(10,11)9(12,13)19(15,16)17;1-4-8(2,3)6(12)17-5-18-7(13)9(10,11)19(14,15)16;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-8H2,1-3H3,(H,17,18,19);4-6H2,1-3H3,(H,16,17,18);4-6H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,14,15,16);4-5H2,1-3H3,(H,12,13,14)/p-6
InChIKeyAVOAJJBRKOSLFE-UHFFFAOYSA-H
XLogP7.23
TPSA589.13 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate with MolForge

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Related Compounds

[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;methane
CID 161313604
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 159166736
2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 159333367
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
pentyl 2,2-dimethylbutanoate
CID 59940538
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate (CID 157244105) is 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate is CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate?
The InChIKey is AVOAJJBRKOSLFE-UHFFFAOYSA-H. The full InChI is InChI=1S/C12H20F2O7S.C10H16F4O6S.C10H16F2O7S.C9H14F4O5S.C9H14F2O7S.C8H14F2O5S/c1-4-11(2,3)9(15)20-7-5-6-8-21-10(16)12(13,14)22(17,18)19;1-4-8(2,3)7(15)19-5-6-20-9(11,12)10(13,14)21(16,17)18;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-4-7(2,3)6(14)18-5-8(10,11)9(12,13)19(15,16)17;1-4-8(2,3)6(12)17-5-18-7(13)9(10,11)19(14,15)16;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-8H2,1-3H3,(H,17,18,19);4-6H2,1-3H3,(H,16,17,18);4-6H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,15,16,17);4-5H2,1-3H3,(H,14,15,16);4-5H2,1-3H3,(H,12,13,14)/p-6.
What are the key properties of 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate?
2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate has a molecular weight of 1873.67 g/mol, XLogP of 7.23, 41 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethanesulfonate;2-(2,2-dimethylbutanoyloxymethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropropane-1-sulfonate is sourced from PubChem (CID 157244105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).