2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

C36H37F5O7S2 — CID 87130994

IUPAC2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(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(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13,16H,1-8H2,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyXDPFEVJXTRAMBA-UHFFFAOYSA-M
MW740.81 g/mol
LogP7.92
Rot. Bonds9

About 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 87130994) has the molecular formula C36H37F5O7S2 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID87130994
Molecular FormulaC36H37F5O7S2
Molecular Weight740.81 g/mol
Exact Mass740.19
IUPAC Name2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(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(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13,16H,1-8H2,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyXDPFEVJXTRAMBA-UHFFFAOYSA-M
XLogP7.92
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (CID 87130994) is 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is XDPFEVJXTRAMBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F5O7S.C18H15S/c19-17(20,21)16(18(22,23)31(26,27)28)30-15(25)13-10-7-6-9(8-10)12(13)14(24)29-11-4-2-1-3-5-11;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9-13,16H,1-8H2,(H,26,27,28);1-15H/q;+1/p-1.
What are the key properties of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 740.81 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87130994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).