3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

C36H37F5O7S2 — CID 87617945

IUPAC3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F5O7S.C18H15S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13H,1-8H2,(H,24,25)(H,27,28,29);1-15H/q;+1/p-1
InChIKeyWYIHKDPOJAGJIC-UHFFFAOYSA-M
MW740.81 g/mol
LogP7.09
Rot. Bonds9

About 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (PubChem CID 87617945) has the molecular formula C36H37F5O7S2 and a molecular weight of 740.81 g/mol. Its IUPAC name is 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
PubChem CID87617945
Molecular FormulaC36H37F5O7S2
Molecular Weight740.81 g/mol
Exact Mass740.19
IUPAC Name3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F5O7S.C18H15S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13H,1-8H2,(H,24,25)(H,27,28,29);1-15H/q;+1/p-1
InChIKeyWYIHKDPOJAGJIC-UHFFFAOYSA-M
XLogP7.09
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The IUPAC name of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (CID 87617945) is 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.
What is the SMILES notation for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The canonical SMILES for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is O=C([O-])C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The InChIKey is WYIHKDPOJAGJIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F5O7S.C18H15S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13H,1-8H2,(H,24,25)(H,27,28,29);1-15H/q;+1/p-1.
What are the key properties of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium has a molecular weight of 740.81 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is sourced from PubChem (CID 87617945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).