2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)

C170H157F8I3O19S6 — CID 159232534

About 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)

2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium) (PubChem CID 159232534) has the molecular formula C170H157F8I3O19S6 and a molecular weight of 3229.20 g/mol. Its IUPAC name is 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)
• PubChem CID: 159232534
• Molecular Formula: C170H157F8I3O19S6
• Molecular Weight: 3229.20 g/mol
• Exact Mass: 3226.66
• IUPAC Name: 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)
• SMILES: Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C(OC1C2CCC(C2)C1OC(F)(F)C(=O)[O-])C1CCCCC1.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C([O-])C(F)(F)Oc1c(-c2ccccc2)cccc1-c1ccccc1.O=C([O-])C(F)(F)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H36F2O3.C20H14F2O3.5C18H15S.C16H22F2O5.C9H8F2O3.C9H7I3O5S/c27-26(28,25(29)30)31-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;21-20(22,19(23)24)25-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(20)21)23-13-11-7-6-10(8-11)12(13)22-14(19)9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h16-20H,1-15H2,(H,29,30);1-13H,(H,23,24);5*1-15H;9-13H,1-8H2,(H,20,21);2-5H,1H3,(H,12,13);3-4H,1-2H2,(H,14,15,16)/q;;5*+1;;;/p-5
• InChIKey: KTBWMYMHGBKSJA-UHFFFAOYSA-I
• XLogP: 38.76
• TPSA: 307.24 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3229.20
LogP ≤ 5	38.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)?

The IUPAC name of 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium) (CID 159232534) is 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium).

What is the SMILES notation for 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)?

The canonical SMILES for 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium) is Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C(OC1C2CCC(C2)C1OC(F)(F)C(=O)[O-])C1CCCCC1.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C([O-])C(F)(F)Oc1c(-c2ccccc2)cccc1-c1ccccc1.O=C([O-])C(F)(F)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)?

The InChIKey is KTBWMYMHGBKSJA-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H36F2O3.C20H14F2O3.5C18H15S.C16H22F2O5.C9H8F2O3.C9H7I3O5S/c27-26(28,25(29)30)31-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;21-20(22,19(23)24)25-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(20)21)23-13-11-7-6-10(8-11)12(13)22-14(19)9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h16-20H,1-15H2,(H,29,30);1-13H,(H,23,24);5*1-15H;9-13H,1-8H2,(H,20,21);2-5H,1H3,(H,12,13);3-4H,1-2H2,(H,14,15,16)/q;;5*+1;;;/p-5.

What are the key properties of 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium)?

2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium) has a molecular weight of 3229.20 g/mol, XLogP of 38.76, 38 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-tricyclohexylphenoxy)acetate;2-(2,6-diphenylphenoxy)-2,2-difluoroacetate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 159232534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).