6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

C116H133F12O22S5- — CID 158942730

IUPAC6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC1=C(C)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2C1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F6O7S2.C18H15S.C16H24O3.C14H12F6O6S2.C14H18O3.C14H16O.2C10H14O/c1-3-13(2)14-5-6-16-12-17(8-7-15(16)11-14)32-9-4-10-33-35(30,31)20(25,26)18(21,22)19(23,24)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-7-5-9-6-10(3-4-11(9)8(7)2)26-28(24,25)14(19,20)12(15,16)13(17,18)27(21,22)23;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28,29);1-15H;7-10,12H,6,11H2,1-5H3;3-4,6H,5H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;/p-2
InChIKeyJKLKACLGBUPSKM-UHFFFAOYSA-L
MW2267.63 g/mol
LogP29.41
Rot. Bonds36

About 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium

6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 158942730) has the molecular formula C116H133F12O22S5- and a molecular weight of 2267.63 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID158942730
Molecular FormulaC116H133F12O22S5-
Molecular Weight2267.63 g/mol
Exact Mass2265.77
IUPAC Name6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC1=C(C)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2C1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F6O7S2.C18H15S.C16H24O3.C14H12F6O6S2.C14H18O3.C14H16O.2C10H14O/c1-3-13(2)14-5-6-16-12-17(8-7-15(16)11-14)32-9-4-10-33-35(30,31)20(25,26)18(21,22)19(23,24)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-7-5-9-6-10(3-4-11(9)8(7)2)26-28(24,25)14(19,20)12(15,16)13(17,18)27(21,22)23;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28,29);1-15H;7-10,12H,6,11H2,1-5H3;3-4,6H,5H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;/p-2
InChIKeyJKLKACLGBUPSKM-UHFFFAOYSA-L
XLogP29.41
TPSA342.12 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002267.63
LogP ≤ 529.41
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium with MolForge

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413286
2-Cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
CID 87413287
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 139785793
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl]phenoxy]acetate
CID 139785807
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
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
1-Butan-2-yl-4-cyclohexyloxybenzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(3-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157139437
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
4-[2-Cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
CID 157217522
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;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;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157227225
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[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;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
CID 157341507
Bis(4-butan-2-ylphenol);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;[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;1-naphthalen-2-ylethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157373597

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium (CID 158942730) is 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is CC1=C(C)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2C1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is JKLKACLGBUPSKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22F6O7S2.C18H15S.C16H24O3.C14H12F6O6S2.C14H18O3.C14H16O.2C10H14O/c1-3-13(2)14-5-6-16-12-17(8-7-15(16)11-14)32-9-4-10-33-35(30,31)20(25,26)18(21,22)19(23,24)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-7-5-9-6-10(3-4-11(9)8(7)2)26-28(24,25)14(19,20)12(15,16)13(17,18)27(21,22)23;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28,29);1-15H;7-10,12H,6,11H2,1-5H3;3-4,6H,5H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;/p-2.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium?
6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 2267.63 g/mol, XLogP of 29.41, 36 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;3-[3-(6-butan-2-ylnaphthalen-2-yl)oxypropoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-[(1,2-dimethyl-3H-inden-5-yl)oxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158942730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).