[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C127H98F50O23S8 — CID 157404318

IUPAC[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(F)(F)SOO[O-].O=C(OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)SOO[O-].O=C(OCCOC12C(F)(F)C3(F)C(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17F13O6S.4C18H15S.C14H6F16O6S.C13H16F8O6S.C9H3F13O5S/c20-13(15(23,24)17(27,28)19(31,32)18(29,30)16(13,25)26)7-35-11-2-8-1-9(3-11)5-12(4-8,6-11)36-10(33)14(21,22)39-38-37-34;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-3-5(16)10(21,22)8(20)11(23,24)6(3,17)13(27,28)9(12(5,25)26,14(8,29)30)34-2-1-33-4(31)7(18,19)37-36-35-32;14-11(15,28-27-26-24)9(22)25-8(7-4-2-1-3-5-7)6-10(23,12(16,17)18)13(19,20)21;10-3(1-25-2(23)4(11,12)28-27-26-24)5(13,14)7(17,18)9(21,22)8(19,20)6(3,15)16/h8-9,34H,1-7H2;4*1-15H;3,32H,1-2H2;7-8,23-24H,1-6H2;24H,1H2/q;4*+1;;;/p-4
InChIKeyBNNSJIMIODRNSL-UHFFFAOYSA-J
MW3198.59 g/mol
LogP33.64
Rot. Bonds42

About [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 157404318) has the molecular formula C127H98F50O23S8 and a molecular weight of 3198.59 g/mol. Its IUPAC name is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID157404318
Molecular FormulaC127H98F50O23S8
Molecular Weight3198.59 g/mol
Exact Mass3196.35
IUPAC Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(F)(F)SOO[O-].O=C(OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)SOO[O-].O=C(OCCOC12C(F)(F)C3(F)C(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17F13O6S.4C18H15S.C14H6F16O6S.C13H16F8O6S.C9H3F13O5S/c20-13(15(23,24)17(27,28)19(31,32)18(29,30)16(13,25)26)7-35-11-2-8-1-9(3-11)5-12(4-8,6-11)36-10(33)14(21,22)39-38-37-34;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-3-5(16)10(21,22)8(20)11(23,24)6(3,17)13(27,28)9(12(5,25)26,14(8,29)30)34-2-1-33-4(31)7(18,19)37-36-35-32;14-11(15,28-27-26-24)9(22)25-8(7-4-2-1-3-5-7)6-10(23,12(16,17)18)13(19,20)21;10-3(1-25-2(23)4(11,12)28-27-26-24)5(13,14)7(17,18)9(21,22)8(19,20)6(3,15)16/h8-9,34H,1-7H2;4*1-15H;3,32H,1-2H2;7-8,23-24H,1-6H2;24H,1H2/q;4*+1;;;/p-4
InChIKeyBNNSJIMIODRNSL-UHFFFAOYSA-J
XLogP33.64
TPSA309.97 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003198.59
LogP ≤ 533.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 157404318) is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(F)(F)SOO[O-].O=C(OC12CC3CC(CC(OCC4(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)SOO[O-].O=C(OCCOC12C(F)(F)C3(F)C(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is BNNSJIMIODRNSL-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H17F13O6S.4C18H15S.C14H6F16O6S.C13H16F8O6S.C9H3F13O5S/c20-13(15(23,24)17(27,28)19(31,32)18(29,30)16(13,25)26)7-35-11-2-8-1-9(3-11)5-12(4-8,6-11)36-10(33)14(21,22)39-38-37-34;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-3-5(16)10(21,22)8(20)11(23,24)6(3,17)13(27,28)9(12(5,25)26,14(8,29)30)34-2-1-33-4(31)7(18,19)37-36-35-32;14-11(15,28-27-26-24)9(22)25-8(7-4-2-1-3-5-7)6-10(23,12(16,17)18)13(19,20)21;10-3(1-25-2(23)4(11,12)28-27-26-24)5(13,14)7(17,18)9(21,22)8(19,20)6(3,15)16/h8-9,34H,1-7H2;4*1-15H;3,32H,1-2H2;7-8,23-24H,1-6H2;24H,1H2/q;4*+1;;;/p-4.
What are the key properties of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 3198.59 g/mol, XLogP of 33.64, 42 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10-tetradecafluoro-1-adamantyl)oxy]ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium);[3-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 157404318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).