2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone

C129H155F11IO14S4+3 — CID 159061514

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26I.2C19H17S.C16H22F2O4.C14H17F5O5S.2C14H20F2O2.C13H17OS/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-15(17,18)13(19)21-2-3-22-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15/h7-14H,1-6H3;2*2-15H,1H3;10-12H,2-9H2,1H3;7-10H,1-6H2,(H,21,22,23);2*9-11H,2-8H2,1H3;4-7H,2-3,8-10H2,1H3/q3*+1;;;;;+1/p-1
InChIKeyJYNJGJRXWFCZIW-UHFFFAOYSA-M
MW2393.79 g/mol
LogP27.74
Rot. Bonds26

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 159061514) has the molecular formula C129H155F11IO14S4+3 and a molecular weight of 2393.79 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID159061514
Molecular FormulaC129H155F11IO14S4+3
Molecular Weight2393.79 g/mol
Exact Mass2391.92
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26I.2C19H17S.C16H22F2O4.C14H17F5O5S.2C14H20F2O2.C13H17OS/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-15(17,18)13(19)21-2-3-22-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15/h7-14H,1-6H3;2*2-15H,1H3;10-12H,2-9H2,1H3;7-10H,1-6H2,(H,21,22,23);2*9-11H,2-8H2,1H3;4-7H,2-3,8-10H2,1H3/q3*+1;;;;;+1/p-1
InChIKeyJYNJGJRXWFCZIW-UHFFFAOYSA-M
XLogP27.74
TPSA205.77 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.79
LogP ≤ 527.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
[1-[[4-[1-(4-Cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140854874
1-Adamantylmethyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 157054294
bis(2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate);bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluorobutane-1-sulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pentakis(triphenylsulfanium)
CID 157095980
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157437181
Bis(4-tert-butylphenyl)iodanium;tetrakis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1-difluoroethanesulfonate);dimethyl(phenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(4-tert-butylphenyl)sulfanium
CID 157580441
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
CID 157581676
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one
CID 157617297
2-[3-(Adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;2-(2,3-dimethylthiolan-1-ium-1-yl)-2-methyl-1-(2,3,4-trimethylphenyl)propan-1-one
CID 157958029
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate;[1-(1-adamantyl)-2-(2,2-difluoro-2-methylsulfonylethoxy)ethyl] adamantane-1-carboxylate;1-[diphenyl(trifluoromethylsulfonyl)methyl]-4-methylbenzene
CID 158057644
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
CID 158099632
1-Adamantylmethyl 2,2-difluoropropanoate;cyclohexylmethyl 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158102359

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 159061514) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is JYNJGJRXWFCZIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.2C19H17S.C16H22F2O4.C14H17F5O5S.2C14H20F2O2.C13H17OS/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-15(17,18)13(19)21-2-3-22-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15/h7-14H,1-6H3;2*2-15H,1H3;10-12H,2-9H2,1H3;7-10H,1-6H2,(H,21,22,23);2*9-11H,2-8H2,1H3;4-7H,2-3,8-10H2,1H3/q3*+1;;;;;+1/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 2393.79 g/mol, XLogP of 27.74, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-(2,2-difluoropropanoyloxy)ethyl adamantane-1-carboxylate;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis((4-methylphenyl)-diphenylsulfanium);1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 159061514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).