bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium

C123H146F15NO22S7 — CID 158807712

IUPACbis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H19F9NO9S3.C18H20O2.C18H28O2.C18H23OS.C18H15S.C13H14F6O6S2.2C10H14O/c1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8H,4,9-10H2,1-3H3;5-10,15H,4,11H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q-1;;;2*+1;;;/p-1
InChIKeyIUHHRPOEIBPZID-UHFFFAOYSA-M
MW2499.94 g/mol
LogP32.39
Rot. Bonds40

About bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium

bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium (PubChem CID 158807712) has the molecular formula C123H146F15NO22S7 and a molecular weight of 2499.94 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
PubChem CID158807712
Molecular FormulaC123H146F15NO22S7
Molecular Weight2499.94 g/mol
Exact Mass2497.81
IUPAC Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H19F9NO9S3.C18H20O2.C18H28O2.C18H23OS.C18H15S.C13H14F6O6S2.2C10H14O/c1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8H,4,9-10H2,1-3H3;5-10,15H,4,11H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q-1;;;2*+1;;;/p-1
InChIKeyIUHHRPOEIBPZID-UHFFFAOYSA-M
XLogP32.39
TPSA354.91 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.94
LogP ≤ 532.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 121471797
2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 121471798
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
1,1,3,3,3-Pentafluoro-2-[4-[4-(2-methoxyethoxy)-1-(thiolan-1-ium-1-yl)naphthalen-2-yl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 153690502
[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 154615084
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
CID 157081285
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157167834
Bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis((4-phenylphenyl) 2,2-dimethylbutanoate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157191463

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium (CID 158807712) is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The InChIKey is IUHHRPOEIBPZID-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19F9NO9S3.C18H20O2.C18H28O2.C18H23OS.C18H15S.C13H14F6O6S2.2C10H14O/c1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8H,4,9-10H2,1-3H3;5-10,15H,4,11H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q-1;;;2*+1;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium has a molecular weight of 2499.94 g/mol, XLogP of 32.39, 40 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium is sourced from PubChem (CID 158807712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).