2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C84H119F5O16S2 — CID 158748363

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CCCC2OC(=O)C(C)(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCCC(CC3)CC21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H38O2.C21H36O4.C18H15S.C13H18O5.C9H13F5O5S/c1-5-22(3,4)21(24)25-23(6-2)14-17-13-19(23)20-16-9-7-8-15(10-11-16)12-18(17)20;1-7-20(5,6)18(23)25-21(13-8-9-14-21)15-11-10-12-16(15)24-17(22)19(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h15-20H,5-14H2,1-4H3;15-16H,7-14H2,1-6H3;1-15H;6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;/p-1
InChIKeyINDSXJJRSDIVCB-UHFFFAOYSA-M
MW1543.98 g/mol
LogP18.89
Rot. Bonds20

About 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158748363) has the molecular formula C84H119F5O16S2 and a molecular weight of 1543.98 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158748363
Molecular FormulaC84H119F5O16S2
Molecular Weight1543.98 g/mol
Exact Mass1542.79
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CCCC2OC(=O)C(C)(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCCC(CC3)CC21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H38O2.C21H36O4.C18H15S.C13H18O5.C9H13F5O5S/c1-5-22(3,4)21(24)25-23(6-2)14-17-13-19(23)20-16-9-7-8-15(10-11-16)12-18(17)20;1-7-20(5,6)18(23)25-21(13-8-9-14-21)15-11-10-12-16(15)24-17(22)19(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h15-20H,5-14H2,1-4H3;15-16H,7-14H2,1-6H3;1-15H;6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;/p-1
InChIKeyINDSXJJRSDIVCB-UHFFFAOYSA-M
XLogP18.89
TPSA224.23 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.98
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158748363) is 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CCCC2OC(=O)C(C)(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCCC(CC3)CC21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is INDSXJJRSDIVCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38O2.C21H36O4.C18H15S.C13H18O5.C9H13F5O5S/c1-5-22(3,4)21(24)25-23(6-2)14-17-13-19(23)20-16-9-7-8-15(10-11-16)12-18(17)20;1-7-20(5,6)18(23)25-21(13-8-9-14-21)15-11-10-12-16(15)24-17(22)19(2,3)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h15-20H,5-14H2,1-4H3;15-16H,7-14H2,1-6H3;1-15H;6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1543.98 g/mol, XLogP of 18.89, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[1-[2-(2,2-dimethylpropanoyloxy)cyclopentyl]cyclopentyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[7.3.2.13,6.02,7]pentadecanyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158748363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).