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

C54H86F10O32S4-4 — CID 159166736

IUPAC2-[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
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
InChIInChI=1S/C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-8-13(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/h8-9H2,1-7H3,(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-4
InChIKeyKLDYVYRFATZTRS-UHFFFAOYSA-J
MW1565.50 g/mol
LogP6.62
Rot. Bonds35

About 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

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 (PubChem CID 159166736) has the molecular formula C54H86F10O32S4-4 and a molecular weight of 1565.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159166736
Molecular FormulaC54H86F10O32S4-4
Molecular Weight1565.50 g/mol
Exact Mass1564.38
IUPAC Name2-[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
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
InChIInChI=1S/C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-8-13(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/h8-9H2,1-7H3,(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-4
InChIKeyKLDYVYRFATZTRS-UHFFFAOYSA-J
XLogP6.62
TPSA476.12 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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;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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane
CID 157454900
1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate
CID 176875345
1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 121479999
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 176875312
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
2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
CID 163841251
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]oxypentane-1-sulfonate
CID 140613982
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is KLDYVYRFATZTRS-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H26F2O8S.C14H22F4O8S.C13H22F2O8S.C12H20F2O8S/c1-8-13(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/h8-9H2,1-7H3,(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-4.
What are the key properties of 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?
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 has a molecular weight of 1565.50 g/mol, XLogP of 6.62, 35 rotatable bonds, 0 hydrogen bond donors, and 32 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;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 159166736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).