1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium

C105H138F9NO14S3 — CID 159595239

IUPAC1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(C)OCCOC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H32O2.C18H15S.C16H26O2.C15H24O3.C14H13F9NO5S2.2C10H14O/c1-4-14(2)18-5-7-21(8-6-18)23-15(3)24-22-19-10-16-9-17(12-19)13-20(22)11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-5-12(2)14-6-8-15(9-7-14)18-13(3)17-11-10-16-4;1-3-8(2)9-4-6-10(7-5-9)29-31(27,28)13(19,20)11(15,16)12(17,18)30(25,26)24-14(21,22)23;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,14-17,19-20,22H,4,9-13H2,1-3H3;1-15H;8-12,15H,7H2,1-6H3;6-9,12-13H,5,10-11H2,1-4H3;4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;-1;;
InChIKeyMKTFJEUYXJUKFS-UHFFFAOYSA-N
MW1905.43 g/mol
LogP29.50
Rot. Bonds35

About 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium

1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium (PubChem CID 159595239) has the molecular formula C105H138F9NO14S3 and a molecular weight of 1905.43 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium
PubChem CID159595239
Molecular FormulaC105H138F9NO14S3
Molecular Weight1905.43 g/mol
Exact Mass1903.91
IUPAC Name1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(C)OCCOC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H32O2.C18H15S.C16H26O2.C15H24O3.C14H13F9NO5S2.2C10H14O/c1-4-14(2)18-5-7-21(8-6-18)23-15(3)24-22-19-10-16-9-17(12-19)13-20(22)11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-5-12(2)14-6-8-15(9-7-14)18-13(3)17-11-10-16-4;1-3-8(2)9-4-6-10(7-5-9)29-31(27,28)13(19,20)11(15,16)12(17,18)30(25,26)24-14(21,22)23;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,14-17,19-20,22H,4,9-13H2,1-3H3;1-15H;8-12,15H,7H2,1-6H3;6-9,12-13H,5,10-11H2,1-4H3;4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;-1;;
InChIKeyMKTFJEUYXJUKFS-UHFFFAOYSA-N
XLogP29.50
TPSA196.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.43
LogP ≤ 529.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-[4-[(Z)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenyl]pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 89023071
1-[4-[3-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2,3-dimethylpentan-2-yl]oxyphenyl]-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 89574404
4-[4-[[4-[2-[1-(2-Adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140846973
[4-[1-(2-Cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium
CID 155174066
1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene;4-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]-2-phenylphenol
CID 157120689
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;1-phenylethyl 2,2-dimethylbutanoate
CID 157167788
1-Butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157174031
1-[Diphenyl(trifluoromethylsulfonyl)methyl]-4-(methoxymethoxy)benzene;4-[methylsulfonyl(diphenyl)methyl]phenol
CID 157248805
2,2-Difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonate;triphenylsulfanium
CID 157363241
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;tris(4-methylphenyl)sulfanium
CID 157535862
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;cyclohexylsulfonyl(trifluoromethylsulfonyl)azanide
CID 157597640

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium (CID 159595239) is 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(C)OCCOC)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium?
The InChIKey is MKTFJEUYXJUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2.C18H15S.C16H26O2.C15H24O3.C14H13F9NO5S2.2C10H14O/c1-4-14(2)18-5-7-21(8-6-18)23-15(3)24-22-19-10-16-9-17(12-19)13-20(22)11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-12(2)13-8-10-14(11-9-13)18-15(17-6)16(3,4)5;1-5-12(2)14-6-8-15(9-7-14)18-13(3)17-11-10-16-4;1-3-8(2)9-4-6-10(7-5-9)29-31(27,28)13(19,20)11(15,16)12(17,18)30(25,26)24-14(21,22)23;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,14-17,19-20,22H,4,9-13H2,1-3H3;1-15H;8-12,15H,7H2,1-6H3;6-9,12-13H,5,10-11H2,1-4H3;4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;-1;;.
What are the key properties of 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium?
1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium has a molecular weight of 1905.43 g/mol, XLogP of 29.50, 35 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-[1-(2-methoxyethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]adamantane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethyl)azanide;triphenylsulfanium is sourced from PubChem (CID 159595239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).