2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)

C171H167F5O16S6 — CID 161076465

About 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)

2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium) (PubChem CID 161076465) has the molecular formula C171H167F5O16S6 and a molecular weight of 2765.59 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
• PubChem CID: 161076465
• Molecular Formula: C171H167F5O16S6
• Molecular Weight: 2765.59 g/mol
• Exact Mass: 2763.05
• IUPAC Name: 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])c1c(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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H36O2.6C18H15S.C12H16O4.C11H14O2.C7H6O3.C4H5F3O3.C4H6F2O2/c26-25(27)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;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h16-20H,1-15H2,(H,26,27);6*1-15H;7-9H,1-6H2,(H,13,14);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q;6*+1;;;;;/p-6
• InChIKey: UFINTNXXMRZYSI-UHFFFAOYSA-H
• XLogP: 35.77
• TPSA: 307.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2765.59
LogP ≤ 5	35.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium) (CID 161076465) is 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])c1c(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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)?

The InChIKey is UFINTNXXMRZYSI-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H36O2.6C18H15S.C12H16O4.C11H14O2.C7H6O3.C4H5F3O3.C4H6F2O2/c26-25(27)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;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h16-20H,1-15H2,(H,26,27);6*1-15H;7-9H,1-6H2,(H,13,14);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q;6*+1;;;;;/p-6.

What are the key properties of 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)?

2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium) has a molecular weight of 2765.59 g/mol, XLogP of 35.77, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium) is sourced from PubChem (CID 161076465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).