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

C36H38F5O7S2+ — CID 87130995

IUPAC2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;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
InChIKeyXDPFEVJXTRAMBA-UHFFFAOYSA-N
MW741.82 g/mol
LogP8.26
Rot. Bonds9

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

2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 87130995) has the molecular formula C36H38F5O7S2+ and a molecular weight of 741.82 g/mol. Its IUPAC name is 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
PubChem CID87130995
Molecular FormulaC36H38F5O7S2+
Molecular Weight741.82 g/mol
Exact Mass741.20
IUPAC Name2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;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
InChIKeyXDPFEVJXTRAMBA-UHFFFAOYSA-N
XLogP8.26
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.82
LogP ≤ 58.26
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 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium (CID 87130995) is 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;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-sulfonic acid;triphenylsulfanium?
The InChIKey is XDPFEVJXTRAMBA-UHFFFAOYSA-N. 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.
What are the key properties of 2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 741.82 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87130995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).