[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate

C62H74F6O8S2 — CID 20754162

IUPAC[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate
SMILESC#CC#CC#COc1c2c(cc3c(OCCCCCC)c4c(cc13)C(CCCCCC)(CCCCCC)c1cc(OS(=O)(=O)C(F)(F)F)ccc1-4)C(CCCCCC)(CCCCCC)c1cc(OSOOC(F)(F)F)ccc1-2
InChIInChI=1S/C62H74F6O8S2/c1-7-13-19-25-35-59(36-26-20-14-8-2)51-41-45(73-77-76-75-61(63,64)65)31-33-47(51)55-53(59)43-49-50(57(55)71-39-29-23-17-11-5)44-54-56(58(49)72-40-30-24-18-12-6)48-34-32-46(74-78(69,70)62(66,67)68)42-52(48)60(54,37-27-21-15-9-3)38-28-22-16-10-4/h5,31-34,41-44H,7-10,12-16,18-22,24-28,30,35-38,40H2,1-4,6H3
InChIKeyBGBVXZUHXGNRJZ-UHFFFAOYSA-N
MW1125.39 g/mol
LogP18.83
Rot. Bonds33

About [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate

[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate (PubChem CID 20754162) has the molecular formula C62H74F6O8S2 and a molecular weight of 1125.39 g/mol. Its IUPAC name is [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate
PubChem CID20754162
Molecular FormulaC62H74F6O8S2
Molecular Weight1125.39 g/mol
Exact Mass1124.47
IUPAC Name[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate
SMILESC#CC#CC#COc1c2c(cc3c(OCCCCCC)c4c(cc13)C(CCCCCC)(CCCCCC)c1cc(OS(=O)(=O)C(F)(F)F)ccc1-4)C(CCCCCC)(CCCCCC)c1cc(OSOOC(F)(F)F)ccc1-2
InChIInChI=1S/C62H74F6O8S2/c1-7-13-19-25-35-59(36-26-20-14-8-2)51-41-45(73-77-76-75-61(63,64)65)31-33-47(51)55-53(59)43-49-50(57(55)71-39-29-23-17-11-5)44-54-56(58(49)72-40-30-24-18-12-6)48-34-32-46(74-78(69,70)62(66,67)68)42-52(48)60(54,37-27-21-15-9-3)38-28-22-16-10-4/h5,31-34,41-44H,7-10,12-16,18-22,24-28,30,35-38,40H2,1-4,6H3
InChIKeyBGBVXZUHXGNRJZ-UHFFFAOYSA-N
XLogP18.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.39
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate?
The IUPAC name of [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate (CID 20754162) is [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate?
The canonical SMILES for [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate is C#CC#CC#COc1c2c(cc3c(OCCCCCC)c4c(cc13)C(CCCCCC)(CCCCCC)c1cc(OS(=O)(=O)C(F)(F)F)ccc1-4)C(CCCCCC)(CCCCCC)c1cc(OSOOC(F)(F)F)ccc1-2.
What is the InChIKey of [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate?
The InChIKey is BGBVXZUHXGNRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74F6O8S2/c1-7-13-19-25-35-59(36-26-20-14-8-2)51-41-45(73-77-76-75-61(63,64)65)31-33-47(51)55-53(59)43-49-50(57(55)71-39-29-23-17-11-5)44-54-56(58(49)72-40-30-24-18-12-6)48-34-32-46(74-78(69,70)62(66,67)68)42-52(48)60(54,37-27-21-15-9-3)38-28-22-16-10-4/h5,31-34,41-44H,7-10,12-16,18-22,24-28,30,35-38,40H2,1-4,6H3.
What are the key properties of [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate?
[14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate has a molecular weight of 1125.39 g/mol, XLogP of 18.83, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [14-hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 20754162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).