2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C89H122F2O18S2 — CID 157333620

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157333620) has the molecular formula C89H122F2O18S2 and a molecular weight of 1582.07 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 157333620
• Molecular Formula: C89H122F2O18S2
• Molecular Weight: 1582.07 g/mol
• Exact Mass: 1580.80
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C)cc(O)c1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H32O2.C18H15S.C16H24O3.C13H18O5.C13H18O3.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-13(3,4)12(15)16-11-7-9(2)6-10(14)8-11;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;8-11H,7H2,1-6H3;6-10H,4-5H2,1-3H3;6-8,14H,5H2,1-4H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
• InChIKey: BFORJXNQWSIABW-UHFFFAOYSA-M
• XLogP: 19.39
• TPSA: 253.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.07
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157333620) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C)cc(O)c1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is BFORJXNQWSIABW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2.C18H15S.C16H24O3.C13H18O5.C13H18O3.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-13(3,4)12(15)16-11-7-9(2)6-10(14)8-11;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;8-11H,7H2,1-6H3;6-10H,4-5H2,1-3H3;6-8,14H,5H2,1-4H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1.

What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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 1582.07 g/mol, XLogP of 19.39, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methylphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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 157333620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).