3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

C128H129F7NO19S4- — CID 158929413

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C(OCCN1CCOCC1)C1CCCCC1.O=C([O-])c1ccccc1[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14O2S.3C18H15S.C17H24F2O4.C14H16F2O4.C13H23NO3.C7H6O3.C4H5F3O3/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;15-13(12-4-2-1-3-5-12)17-11-8-14-6-9-16-10-7-14;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7/h1-14H;3*1-15H;9-13H,3-8H2,1-2H3,(H,20,21);4-8,11H,1-3H3,(H,18,19);12H,1-11H2;1-4,8H,(H,9,10);10H,1H3,(H,8,9)/q;3*+1;;;;;/p-4
InChIKeyJIVWZFSIHDAQAM-UHFFFAOYSA-J
MW2246.68 g/mol
LogP22.16
Rot. Bonds29

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (PubChem CID 158929413) has the molecular formula C128H129F7NO19S4- and a molecular weight of 2246.68 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
PubChem CID158929413
Molecular FormulaC128H129F7NO19S4-
Molecular Weight2246.68 g/mol
Exact Mass2244.79
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C(OCCN1CCOCC1)C1CCCCC1.O=C([O-])c1ccccc1[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14O2S.3C18H15S.C17H24F2O4.C14H16F2O4.C13H23NO3.C7H6O3.C4H5F3O3/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;15-13(12-4-2-1-3-5-12)17-11-8-14-6-9-16-10-7-14;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7/h1-14H;3*1-15H;9-13H,3-8H2,1-2H3,(H,20,21);4-8,11H,1-3H3,(H,18,19);12H,1-11H2;1-4,8H,(H,9,10);10H,1H3,(H,8,9)/q;3*+1;;;;;/p-4
InChIKeyJIVWZFSIHDAQAM-UHFFFAOYSA-J
XLogP22.16
TPSA332.48 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.68
LogP ≤ 522.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) with MolForge

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Related Compounds

2-Benzoyloxyethyl(trifluoromethylsulfonyl)azanide;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;bis(triphenylsulfanium)
CID 157237304
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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
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tetrakis(triphenylsulfanium)
CID 157610400
Adamantane-1-carboxylate;2-carboxyphenolate;bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-morpholin-4-ylethyl octadecanoate;2,2,3,3,3-pentafluoropropanoate;bis(tetrabutylazanium);3,3,3-trifluoro-2-hydroxy-2-methylpropaneperoxoate;tetrakis(triphenylsulfanium)
CID 157777418
2,2-Difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
CID 158070508
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
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 158734154
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-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid;2-(1-adamantyloxy)-2-oxoacetic acid;2-hydroxybenzoic acid;2-morpholin-4-ylethyl dodecanoate;tris(triphenylsulfanium)
CID 160478967
2-Carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 161051848
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 161377071

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (CID 158929413) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C(OCCN1CCOCC1)C1CCCCC1.O=C([O-])c1ccccc1[S+](c1ccccc1)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The InChIKey is JIVWZFSIHDAQAM-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H14O2S.3C18H15S.C17H24F2O4.C14H16F2O4.C13H23NO3.C7H6O3.C4H5F3O3/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;15-13(12-4-2-1-3-5-12)17-11-8-14-6-9-16-10-7-14;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7/h1-14H;3*1-15H;9-13H,3-8H2,1-2H3,(H,20,21);4-8,11H,1-3H3,(H,18,19);12H,1-11H2;1-4,8H,(H,9,10);10H,1H3,(H,8,9)/q;3*+1;;;;;/p-4.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) has a molecular weight of 2246.68 g/mol, XLogP of 22.16, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158929413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).