2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

C32H34F4O5S2 — CID 87402490

IUPAC2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)24(20,21)22/h1-15H;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyYPPBQOYMMQUOTG-UHFFFAOYSA-M
MW638.75 g/mol
LogP7.55
Rot. Bonds7

About 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (PubChem CID 87402490) has the molecular formula C32H34F4O5S2 and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
PubChem CID87402490
Molecular FormulaC32H34F4O5S2
Molecular Weight638.75 g/mol
Exact Mass638.18
IUPAC Name2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)24(20,21)22/h1-15H;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyYPPBQOYMMQUOTG-UHFFFAOYSA-M
XLogP7.55
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (CID 87402490) is 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is CC(C)(C)C(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The InChIKey is YPPBQOYMMQUOTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)24(20,21)22/h1-15H;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1.
What are the key properties of 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium has a molecular weight of 638.75 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87402490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).