1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium

C101H110F9NO22S8 — CID 158972012

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.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)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OS.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(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;1-2-3-12-19-17-10-11-18(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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16)/q+1;-1;2*+1;;/p-2
InChIKeyJNXVMAFPPQTGMY-UHFFFAOYSA-L
MW2117.49 g/mol
LogP23.40
Rot. Bonds36

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium (PubChem CID 158972012) has the molecular formula C101H110F9NO22S8 and a molecular weight of 2117.49 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium
PubChem CID158972012
Molecular FormulaC101H110F9NO22S8
Molecular Weight2117.49 g/mol
Exact Mass2115.51
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.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)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OS.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(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;1-2-3-12-19-17-10-11-18(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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16)/q+1;-1;2*+1;;/p-2
InChIKeyJNXVMAFPPQTGMY-UHFFFAOYSA-L
XLogP23.40
TPSA357.74 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002117.49
LogP ≤ 523.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium with MolForge

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Related Compounds

[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
(3-Hydroxy-1-adamantyl)methyl 2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroacetate
CID 141628153
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
(4-Butoxyphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-tert-butylsulfanylethanesulfonate;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;(3,4-dimethoxyphenyl)-diphenylsulfanium;3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonate;hydroxymethanesulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;3-hydroxypropane-1-sulfonate;2-nonanoyloxyethanesulfonate;2-oxo-2-propan-2-yloxyethanesulfonate;5-phenyldibenzothiophen-5-ium;phenylsulfanium;5-phenylthianthren-5-ium;pentakis(1,1,2,2-tetrafluoro-2-methoxyethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)
CID 157114343
Bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate;triphenylsulfanium
CID 157119134
1-(1-Benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium
CID 157128372
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(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;methane
CID 157249376
4-Butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 157375691
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157444616
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;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157446053

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium (CID 158972012) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium is CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.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)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium?
The InChIKey is JNXVMAFPPQTGMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17OS.C18H19F9NO9S3.C18H23OS.C18H15S.C15H22O6S.C12H16O5S/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(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;1-2-3-12-19-17-10-11-18(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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);5-8H,4H2,1-3H3,(H,14,15,16)/q+1;-1;2*+1;;/p-2.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium has a molecular weight of 2117.49 g/mol, XLogP of 23.40, 36 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 158972012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).