2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C84H112F2O17S2 — CID 160826823

About 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 160826823) has the molecular formula C84H112F2O17S2 and a molecular weight of 1495.93 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 160826823
• Molecular Formula: C84H112F2O17S2
• Molecular Weight: 1495.93 g/mol
• Exact Mass: 1494.73
• IUPAC Name: 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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)OC1(C)C2CC3CC1CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H32F2O7S.C20H32O2.C18H15S.C13H18O5.C12H16O3/c1-6-18(3,4)16(24)30-19(5)14-7-13-8-15(19)11-20(9-13,10-14)17(25)29-12(2)21(22,23)31(26,27)28;1-5-19(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;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-15H,6-11H2,1-5H3,(H,26,27,28);12-17H,5-11H2,1-4H3;1-15H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3/q;;+1;;/p-1
• InChIKey: SGHARCHWMPKOMD-UHFFFAOYSA-M
• XLogP: 17.00
• TPSA: 244.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.93
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 160826823) is 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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)OC1(C)C2CC3CC1CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is SGHARCHWMPKOMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32F2O7S.C20H32O2.C18H15S.C13H18O5.C12H16O3/c1-6-18(3,4)16(24)30-19(5)14-7-13-8-15(19)11-20(9-13,10-14)17(25)29-12(2)21(22,23)31(26,27)28;1-5-19(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;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-15H,6-11H2,1-5H3,(H,26,27,28);12-17H,5-11H2,1-4H3;1-15H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3/q;;+1;;/p-1.

What are the key properties of 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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 1495.93 g/mol, XLogP of 17.00, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 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 160826823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).