4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium

C141H162F11NO20S5 — CID 158304741

IUPAC4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OCOC2CC3CCC2C3)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)([O-])=NS(=O)(=O)C(F)(F)F)c(F)c2F)cc1.CCOC(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(C(C)CC)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.c1ccc([S+]2CCc3ccccc32)cc1
InChIInChI=1S/C24H36O2.C18H16F4O6S.C18H26O2.C18H14OS.C17H14F7NO5S2.C14H13S.C12H16O2.2C10H14O/c1-4-17(3)21-6-8-22(9-7-21)26-23(25-5-2)16-24-13-18-10-19(14-24)12-20(11-18)15-24;1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20;1-3-13(2)15-6-8-17(9-7-15)19-12-20-18-11-14-4-5-16(18)10-14;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-8(2)9-4-6-10(7-5-9)30-15-11(18)13(20)16(14(21)12(15)19)31(26,27)25-32(28,29)17(22,23)24;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-9,17-20,23H,4-5,10-16H2,1-3H3;5-8H,4H2,1-3H3,(H,24,25,26);6-9,13-14,16,18H,3-5,10-12H2,1-2H3;1-14H;4-8H,3H2,1-2H3,(H,25,26,27);1-9H,10-11H2;5-9H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;;;+1;;;/p-1
InChIKeyGMYBDAJPSVGHNU-UHFFFAOYSA-M
MW2560.15 g/mol
LogP37.59
Rot. Bonds37

About 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium

4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium (PubChem CID 158304741) has the molecular formula C141H162F11NO20S5 and a molecular weight of 2560.15 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium.

Molecular Properties

Compound Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium
PubChem CID158304741
Molecular FormulaC141H162F11NO20S5
Molecular Weight2560.15 g/mol
Exact Mass2558.01
IUPAC Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OCOC2CC3CCC2C3)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)([O-])=NS(=O)(=O)C(F)(F)F)c(F)c2F)cc1.CCOC(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(C(C)CC)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.c1ccc([S+]2CCc3ccccc32)cc1
InChIInChI=1S/C24H36O2.C18H16F4O6S.C18H26O2.C18H14OS.C17H14F7NO5S2.C14H13S.C12H16O2.2C10H14O/c1-4-17(3)21-6-8-22(9-7-21)26-23(25-5-2)16-24-13-18-10-19(14-24)12-20(11-18)15-24;1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20;1-3-13(2)15-6-8-17(9-7-15)19-12-20-18-11-14-4-5-16(18)10-14;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-8(2)9-4-6-10(7-5-9)30-15-11(18)13(20)16(14(21)12(15)19)31(26,27)25-32(28,29)17(22,23)24;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-9,17-20,23H,4-5,10-16H2,1-3H3;5-8H,4H2,1-3H3,(H,24,25,26);6-9,13-14,16,18H,3-5,10-12H2,1-2H3;1-14H;4-8H,3H2,1-2H3,(H,25,26,27);1-9H,10-11H2;5-9H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;;;+1;;;/p-1
InChIKeyGMYBDAJPSVGHNU-UHFFFAOYSA-M
XLogP37.59
TPSA312.50 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.15
LogP ≤ 537.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium?
The IUPAC name of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium (CID 158304741) is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium.
What is the SMILES notation for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium?
The canonical SMILES for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OCOC2CC3CCC2C3)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)([O-])=NS(=O)(=O)C(F)(F)F)c(F)c2F)cc1.CCOC(CC12CC3CC(CC(C3)C1)C2)Oc1ccc(C(C)CC)cc1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.c1ccc([S+]2CCc3ccccc32)cc1.
What is the InChIKey of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium?
The InChIKey is GMYBDAJPSVGHNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O2.C18H16F4O6S.C18H26O2.C18H14OS.C17H14F7NO5S2.C14H13S.C12H16O2.2C10H14O/c1-4-17(3)21-6-8-22(9-7-21)26-23(25-5-2)16-24-13-18-10-19(14-24)12-20(11-18)15-24;1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20;1-3-13(2)15-6-8-17(9-7-15)19-12-20-18-11-14-4-5-16(18)10-14;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-3-8(2)9-4-6-10(7-5-9)30-15-11(18)13(20)16(14(21)12(15)19)31(26,27)25-32(28,29)17(22,23)24;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-9,17-20,23H,4-5,10-16H2,1-3H3;5-8H,4H2,1-3H3,(H,24,25,26);6-9,13-14,16,18H,3-5,10-12H2,1-2H3;1-14H;4-8H,3H2,1-2H3,(H,25,26,27);1-9H,10-11H2;5-9H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;;;+1;;;/p-1.
What are the key properties of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium?
4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium has a molecular weight of 2560.15 g/mol, XLogP of 37.59, 37 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium is sourced from PubChem (CID 158304741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).