1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium

C139H147F15IO8S4+3 — CID 157412916

IUPAC1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
SMILESCC(F)(F)C(F)(F)C1CC2CC1C1CC(c3ccccc3)(c3ccccc3)CC21.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F9S.C25H26F4.C24H36O3S.C21H21O3S.C18H15S.C14H20F2O2.C12H10I/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-23(26,27)25(28,29)22-13-16-12-19(22)21-15-24(14-20(16)21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-12H,1-4H3;2-11,16,19-22H,12-15H2,1H3;16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-15H;9-11H,2-8H2,1H3;1-10H/q+1;;;2*+1;;+1/p-1
InChIKeyBOMOTFDIRZVHHJ-UHFFFAOYSA-M
MW2485.84 g/mol
LogP35.70
Rot. Bonds25

About 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium

1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium (PubChem CID 157412916) has the molecular formula C139H147F15IO8S4+3 and a molecular weight of 2485.84 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
PubChem CID157412916
Molecular FormulaC139H147F15IO8S4+3
Molecular Weight2485.84 g/mol
Exact Mass2483.88
IUPAC Name1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
SMILESCC(F)(F)C(F)(F)C1CC2CC1C1CC(c3ccccc3)(c3ccccc3)CC21.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F9S.C25H26F4.C24H36O3S.C21H21O3S.C18H15S.C14H20F2O2.C12H10I/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-23(26,27)25(28,29)22-13-16-12-19(22)21-15-24(14-20(16)21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-12H,1-4H3;2-11,16,19-22H,12-15H2,1H3;16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-15H;9-11H,2-8H2,1H3;1-10H/q+1;;;2*+1;;+1/p-1
InChIKeyBOMOTFDIRZVHHJ-UHFFFAOYSA-M
XLogP35.70
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002485.84
LogP ≤ 535.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium with MolForge

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Related Compounds

Bis(4-tert-butylphenyl)iodanium;tetrakis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 157755019
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,2,3,4,5-pentafluoro-6-methylbenzene;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
CID 157958023
1,4-Dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 158049857
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(4-tert-butylphenyl)iodanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
CID 158351323
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(3-methoxyphenyl)sulfanium
CID 160267343
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;bis(1-methyl-3,5-bis(trifluoromethyl)benzene);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
CID 160391443
[4-(Benzenesulfonylsulfonyl)phenyl] 2-methylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutanoyloxy)phenyl]-phenyliodanium;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 160451110
(4-Tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;3,3-difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(triphenylsulfanium)
CID 160461945
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-methyl-3,5-bis(trifluoromethyl)benzene;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
CID 160548130
4-(Adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
CID 161073257
[4-(2,2-Dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2,2,5,5,6,6,6-heptafluorohexane-1-sulfonate;1,1,1,2,2,2-hexafluoroethane;methane;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 161795383
(4-Tert-butylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis((1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) adamantane-1-carboxylate);(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) adamantane-2-carboxylate;(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tris(triphenylsulfanium)
CID 162049580

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium (CID 157412916) is 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium is CC(F)(F)C(F)(F)C1CC2CC1C1CC(c3ccccc3)(c3ccccc3)CC21.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
The InChIKey is BOMOTFDIRZVHHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20F9S.C25H26F4.C24H36O3S.C21H21O3S.C18H15S.C14H20F2O2.C12H10I/c1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-23(26,27)25(28,29)22-13-16-12-19(22)21-15-24(14-20(16)21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-12H,1-4H3;2-11,16,19-22H,12-15H2,1H3;16-20H,1-15H2,(H,25,26,27);4-15H,1-3H3;1-15H;9-11H,2-8H2,1H3;1-10H/q+1;;;2*+1;;+1/p-1.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium?
1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium has a molecular weight of 2485.84 g/mol, XLogP of 35.70, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 157412916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).