1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium

C32H34F4O6S2 — CID 87577662

IUPAC1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F4O6S/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)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(20,21)22/h1-15H;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyYYGDKIRYKZKUFE-UHFFFAOYSA-M
MW654.74 g/mol
LogP7.91
Rot. Bonds7

About 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium (PubChem CID 87577662) has the molecular formula C32H34F4O6S2 and a molecular weight of 654.74 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium
PubChem CID87577662
Molecular FormulaC32H34F4O6S2
Molecular Weight654.74 g/mol
Exact Mass654.17
IUPAC Name1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F4O6S/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)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(20,21)22/h1-15H;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyYYGDKIRYKZKUFE-UHFFFAOYSA-M
XLogP7.91
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium (CID 87577662) is 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium is CC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium?
The InChIKey is YYGDKIRYKZKUFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H20F4O6S/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)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(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 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium has a molecular weight of 654.74 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).