adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

C185H177F5O20S8 — CID 161384658

About adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (PubChem CID 161384658) has the molecular formula C185H177F5O20S8 and a molecular weight of 3071.96 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).

Molecular Properties

• Compound Name: adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
• PubChem CID: 161384658
• Molecular Formula: C185H177F5O20S8
• Molecular Weight: 3071.96 g/mol
• Exact Mass: 3069.05
• IUPAC Name: adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(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.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/7C18H15S.C12H16O4.C11H16O2.C11H14O2.C10H16O4S.C7H6O3.C4H5F3O3.C4H6F2O2/c7*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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;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/h7*1-15H;7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(H,12,13);4-7H,1-3H3,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q7*+1;;;;;;;/p-7
• InChIKey: VSEGBKICPGBZKU-UHFFFAOYSA-G
• XLogP: 36.24
• TPSA: 381.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3071.96
LogP ≤ 5	36.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?

The IUPAC name of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (CID 161384658) is adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).

What is the SMILES notation for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?

The canonical SMILES for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(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.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?

The InChIKey is VSEGBKICPGBZKU-UHFFFAOYSA-G. The full InChI is InChI=1S/7C18H15S.C12H16O4.C11H16O2.C11H14O2.C10H16O4S.C7H6O3.C4H5F3O3.C4H6F2O2/c7*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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;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/h7*1-15H;7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(H,12,13);4-7H,1-3H3,(H,12,13);7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q7*+1;;;;;;;/p-7.

What are the key properties of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?

adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) has a molecular weight of 3071.96 g/mol, XLogP of 36.24, 30 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) is sourced from PubChem (CID 161384658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).