adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate

C175H159F12O15S6+ — CID 157137482

IUPACadamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate
SMILESCC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccccc1.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/C22H34O4.6C18H15S.C11H16O2.C10H6F6O2.C9H7F3O2.C8H5F3O3.C7H6O2/c1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-4-2-5(9(11,12)13)3-6(10(14,15)16)7(4)8(17)18;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-7(9)6-4-2-1-3-5-6/h14-20H,2-13H2,1H3;6*1-15H;7-9H,1-6H2,(H,12,13);2-3H,1H3,(H,17,18);2-4H,1H3,(H,13,14);1-3,12H,(H,13,14);1-5H,(H,8,9)/q;6*+1;;;;;/p-5
InChIKeyAJUFVMOVAKNODH-UHFFFAOYSA-I
MW2922.56 g/mol
LogP39.59
Rot. Bonds27

About adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate

adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate (PubChem CID 157137482) has the molecular formula C175H159F12O15S6+ and a molecular weight of 2922.56 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate.

Molecular Properties

Compound Nameadamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate
PubChem CID157137482
Molecular FormulaC175H159F12O15S6+
Molecular Weight2922.56 g/mol
Exact Mass2919.98
IUPAC Nameadamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate
SMILESCC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccccc1.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/C22H34O4.6C18H15S.C11H16O2.C10H6F6O2.C9H7F3O2.C8H5F3O3.C7H6O2/c1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-4-2-5(9(11,12)13)3-6(10(14,15)16)7(4)8(17)18;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-7(9)6-4-2-1-3-5-6/h14-20H,2-13H2,1H3;6*1-15H;7-9H,1-6H2,(H,12,13);2-3H,1H3,(H,17,18);2-4H,1H3,(H,13,14);1-3,12H,(H,13,14);1-5H,(H,8,9)/q;6*+1;;;;;/p-5
InChIKeyAJUFVMOVAKNODH-UHFFFAOYSA-I
XLogP39.59
TPSA273.48 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002922.56
LogP ≤ 539.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate with MolForge

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Related Compounds

3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157388715
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;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;heptakis(triphenylsulfanium)
CID 157482569
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;octanoate;2-phenylacetate;tetrakis(triphenylsulfanium)
CID 157728601
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 158543897
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
Butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)
CID 159840488
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
CID 159970413
3-(1-Adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 159980557
2-Carboxy-5-fluorophenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;3,3-difluorobutanoate;pentakis(triphenylsulfanium)
CID 160050817
2-Carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)
CID 160700144
2-(Adamantane-1-carbonyloxy)ethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;2-carboxyphenolate;ethyl 2,2-dimethylbutanoate;2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;pentakis(triphenylsulfanium)
CID 160817960
3,3-Difluorobutan-2-yl 2-formyloxybenzoate;3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl 2-formyloxycyclohexane-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-1-carboxylate;3,3-difluorobutan-2-yl naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
CID 160840757

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate?
The IUPAC name of adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate (CID 157137482) is adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate.
What is the SMILES notation for adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate?
The canonical SMILES for adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate is CC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccccc1.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-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate?
The InChIKey is AJUFVMOVAKNODH-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H34O4.6C18H15S.C11H16O2.C10H6F6O2.C9H7F3O2.C8H5F3O3.C7H6O2/c1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-4-2-5(9(11,12)13)3-6(10(14,15)16)7(4)8(17)18;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;8-7(9)6-4-2-1-3-5-6/h14-20H,2-13H2,1H3;6*1-15H;7-9H,1-6H2,(H,12,13);2-3H,1H3,(H,17,18);2-4H,1H3,(H,13,14);1-3,12H,(H,13,14);1-5H,(H,8,9)/q;6*+1;;;;;/p-5.
What are the key properties of adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate?
adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate has a molecular weight of 2922.56 g/mol, XLogP of 39.59, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate is sourced from PubChem (CID 157137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).