bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C113H132F16O21S2+2 — CID 157064491

IUPACbis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/2C24H25O2S.C23H28F2O6.C21H27F7O6.C21H27F7O5/c2*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17;1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18/h2*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;12-13,31H,3-11H2,1-2H3;12-14H,3-11H2,1-2H3/q2*+1;;;
InChIKeyABSHEBLEXGIZAJ-UHFFFAOYSA-N
MW2194.38 g/mol
LogP25.01
Rot. Bonds34

About bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157064491) has the molecular formula C113H132F16O21S2+2 and a molecular weight of 2194.38 g/mol. Its IUPAC name is bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namebis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID157064491
Molecular FormulaC113H132F16O21S2+2
Molecular Weight2194.38 g/mol
Exact Mass2192.84
IUPAC Namebis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/2C24H25O2S.C23H28F2O6.C21H27F7O6.C21H27F7O5/c2*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17;1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18/h2*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;12-13,31H,3-11H2,1-2H3;12-14H,3-11H2,1-2H3/q2*+1;;;
InChIKeyABSHEBLEXGIZAJ-UHFFFAOYSA-N
XLogP25.01
TPSA275.39 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002194.38
LogP ≤ 525.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157064491) is bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ABSHEBLEXGIZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25O2S.C23H28F2O6.C21H27F7O6.C21H27F7O5/c2*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17;1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18/h2*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;12-13,31H,3-11H2,1-2H3;12-14H,3-11H2,1-2H3/q2*+1;;;.
What are the key properties of bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 2194.38 g/mol, XLogP of 25.01, 34 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).