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

C69H109F14O40S5-5 — CID 159333367

IUPAC2-[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
SMILESCCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CCOC(=O)C(C)(OCC(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC
InChIInChI=1S/C15H24F4O8S.C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-8-13(5,6)10(18)25-14(7,11(19)24-12(2,3)4)23-9-15(16,17)26(20,21)22;1-6-11(2,3)9(19)26-12(4,10(20)24-5)25-8-7-13(15,16)14(17,18)27(21,22)23;1-6-11(3,4)9(16)23-12(5,10(17)21-7-2)22-8-13(14,15)24(18,19)20;1-6-10(2,3)8(15)22-11(4,9(16)20-5)21-7-12(13,14)23(17,18)19/h6-9H2,1-5H3,(H,22,23,24);8-9H2,1-7H3,(H,20,21,22);6-8H2,1-5H3,(H,21,22,23);6-8H2,1-5H3,(H,18,19,20);6-7H2,1-5H3,(H,17,18,19)/p-5
InChIKeyLFFNZAGAOBCNQL-UHFFFAOYSA-I
MW2004.90 g/mol
LogP9.05
Rot. Bonds46

About 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

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 (PubChem CID 159333367) has the molecular formula C69H109F14O40S5-5 and a molecular weight of 2004.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159333367
Molecular FormulaC69H109F14O40S5-5
Molecular Weight2004.90 g/mol
Exact Mass2003.49
IUPAC Name2-[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
SMILESCCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CCOC(=O)C(C)(OCC(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC
InChIInChI=1S/C15H24F4O8S.C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-8-13(5,6)10(18)25-14(7,11(19)24-12(2,3)4)23-9-15(16,17)26(20,21)22;1-6-11(2,3)9(19)26-12(4,10(20)24-5)25-8-7-13(15,16)14(17,18)27(21,22)23;1-6-11(3,4)9(16)23-12(5,10(17)21-7-2)22-8-13(14,15)24(18,19)20;1-6-10(2,3)8(15)22-11(4,9(16)20-5)21-7-12(13,14)23(17,18)19/h6-9H2,1-5H3,(H,22,23,24);8-9H2,1-7H3,(H,20,21,22);6-8H2,1-5H3,(H,21,22,23);6-8H2,1-5H3,(H,18,19,20);6-7H2,1-5H3,(H,17,18,19)/p-5
InChIKeyLFFNZAGAOBCNQL-UHFFFAOYSA-I
XLogP9.05
TPSA595.15 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.90
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CCC(C)(C)C(=O)OC(C)(OCC(F)(F)S(=O)(=O)[O-])C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CCOC(=O)C(C)(OCC(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.
What is the InChIKey of 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?
The InChIKey is LFFNZAGAOBCNQL-UHFFFAOYSA-I. The full InChI is InChI=1S/C15H24F4O8S.C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-8-13(5,6)10(18)25-14(7,11(19)24-12(2,3)4)23-9-15(16,17)26(20,21)22;1-6-11(2,3)9(19)26-12(4,10(20)24-5)25-8-7-13(15,16)14(17,18)27(21,22)23;1-6-11(3,4)9(16)23-12(5,10(17)21-7-2)22-8-13(14,15)24(18,19)20;1-6-10(2,3)8(15)22-11(4,9(16)20-5)21-7-12(13,14)23(17,18)19/h6-9H2,1-5H3,(H,22,23,24);8-9H2,1-7H3,(H,20,21,22);6-8H2,1-5H3,(H,21,22,23);6-8H2,1-5H3,(H,18,19,20);6-7H2,1-5H3,(H,17,18,19)/p-5.
What are the key properties of 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?
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 has a molecular weight of 2004.90 g/mol, XLogP of 9.05, 46 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159333367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).