[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate

C23H22F6O6S2 — CID 10973835

IUPAC[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc1C1CCC1c1cc(ccc1OS(=O)(=O)C(F)(F)F)CCCCC2)C(F)(F)F
InChIInChI=1S/C23H22F6O6S2/c24-22(25,26)36(30,31)34-20-10-6-14-4-2-1-3-5-15-7-11-21(35-37(32,33)23(27,28)29)19(13-15)17-9-8-16(17)18(20)12-14/h6-7,10-13,16-17H,1-5,8-9H2
InChIKeyXARSLKPDLZWISA-UHFFFAOYSA-N
MW572.55 g/mol
LogP6.07
Rot. Bonds4

About [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate

[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate (PubChem CID 10973835) has the molecular formula C23H22F6O6S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate
PubChem CID10973835
Molecular FormulaC23H22F6O6S2
Molecular Weight572.55 g/mol
Exact Mass572.08
IUPAC Name[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc1C1CCC1c1cc(ccc1OS(=O)(=O)C(F)(F)F)CCCCC2)C(F)(F)F
InChIInChI=1S/C23H22F6O6S2/c24-22(25,26)36(30,31)34-20-10-6-14-4-2-1-3-5-15-7-11-21(35-37(32,33)23(27,28)29)19(13-15)17-9-8-16(17)18(20)12-14/h6-7,10-13,16-17H,1-5,8-9H2
InChIKeyXARSLKPDLZWISA-UHFFFAOYSA-N
XLogP6.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate?
The IUPAC name of [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate (CID 10973835) is [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate?
The canonical SMILES for [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc1C1CCC1c1cc(ccc1OS(=O)(=O)C(F)(F)F)CCCCC2)C(F)(F)F.
What is the InChIKey of [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate?
The InChIKey is XARSLKPDLZWISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6O6S2/c24-22(25,26)36(30,31)34-20-10-6-14-4-2-1-3-5-15-7-11-21(35-37(32,33)23(27,28)29)19(13-15)17-9-8-16(17)18(20)12-14/h6-7,10-13,16-17H,1-5,8-9H2.
What are the key properties of [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate?
[19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate has a molecular weight of 572.55 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10973835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).