adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)

C156H149F5O18S7 — CID 159096979

IUPACadamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)
SMILESCC(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
InChIInChI=1S/6C18H15S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H5F3O3.C4H6F2O2/c6*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;1-9(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/h6*1-15H;7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(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)/q6*+1;;;;;;/p-6
InChIKeyKCUHGGVZWGHJEF-UHFFFAOYSA-H
MW2631.35 g/mol
LogP30.11
Rot. Bonds26

About adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)

adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium) (PubChem CID 159096979) has the molecular formula C156H149F5O18S7 and a molecular weight of 2631.35 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium).

Molecular Properties

Compound Nameadamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)
PubChem CID159096979
Molecular FormulaC156H149F5O18S7
Molecular Weight2631.35 g/mol
Exact Mass2628.87
IUPAC Nameadamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)
SMILESCC(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
InChIInChI=1S/6C18H15S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H5F3O3.C4H6F2O2/c6*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;1-9(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/h6*1-15H;7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(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)/q6*+1;;;;;;/p-6
InChIKeyKCUHGGVZWGHJEF-UHFFFAOYSA-H
XLogP30.11
TPSA341.68 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002631.35
LogP ≤ 530.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)?
The IUPAC name of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium) (CID 159096979) is adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium).
What is the SMILES notation for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)?
The canonical SMILES for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium) is 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.
What is the InChIKey of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)?
The InChIKey is KCUHGGVZWGHJEF-UHFFFAOYSA-H. The full InChI is InChI=1S/6C18H15S.C12H16O4.C11H16O2.C10H16O4S.C7H6O3.C4H5F3O3.C4H6F2O2/c6*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;1-9(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/h6*1-15H;7-9H,1-6H2,(H,13,14);7-9H,1-6H2,(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)/q6*+1;;;;;;/p-6.
What are the key properties of adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium)?
adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium) has a molecular weight of 2631.35 g/mol, XLogP of 30.11, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;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;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159096979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).