1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

C142H161F11O18S4 — CID 161328936

IUPAC1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1cccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1.CCOC(Oc1ccc(C(C)CC)cc1)C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H30O2.C19H30O.C18H16F4O6S.C18H12F3S.C18H15S.C16H14F4O4S.C14H18O3.2C10H14O/c1-4-15(3)16-11-13-18(14-12-16)21-19(20-5-2)17-9-7-6-8-10-17;1-5-15(2)16-11-13-18(14-12-16)20-19(3,4)17-9-7-6-8-10-17;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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;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)9-5-4-6-10(7-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-15,17,19H,4-10H2,1-3H3;11-15,17H,5-10H2,1-4H3;5-8H,4H2,1-3H3,(H,24,25,26);1-12H;1-15H;4-8H,3H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;2*+1;;;;/p-2
InChIKeyVLDRKWARDKOGKP-UHFFFAOYSA-L
MW2493.08 g/mol
LogP38.84
Rot. Bonds37

About 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (PubChem CID 161328936) has the molecular formula C142H161F11O18S4 and a molecular weight of 2493.08 g/mol. Its IUPAC name is 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
PubChem CID161328936
Molecular FormulaC142H161F11O18S4
Molecular Weight2493.08 g/mol
Exact Mass2491.04
IUPAC Name1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1cccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1.CCOC(Oc1ccc(C(C)CC)cc1)C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H30O2.C19H30O.C18H16F4O6S.C18H12F3S.C18H15S.C16H14F4O4S.C14H18O3.2C10H14O/c1-4-15(3)16-11-13-18(14-12-16)21-19(20-5-2)17-9-7-6-8-10-17;1-5-15(2)16-11-13-18(14-12-16)20-19(3,4)17-9-7-6-8-10-17;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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;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)9-5-4-6-10(7-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-15,17,19H,4-10H2,1-3H3;11-15,17H,5-10H2,1-4H3;5-8H,4H2,1-3H3,(H,24,25,26);1-12H;1-15H;4-8H,3H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;2*+1;;;;/p-2
InChIKeyVLDRKWARDKOGKP-UHFFFAOYSA-L
XLogP38.84
TPSA262.84 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms175
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.08
LogP ≤ 538.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (CID 161328936) is 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.CCC(C)c1cccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1.CCOC(Oc1ccc(C(C)CC)cc1)C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The InChIKey is VLDRKWARDKOGKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30O2.C19H30O.C18H16F4O6S.C18H12F3S.C18H15S.C16H14F4O4S.C14H18O3.2C10H14O/c1-4-15(3)16-11-13-18(14-12-16)21-19(20-5-2)17-9-7-6-8-10-17;1-5-15(2)16-11-13-18(14-12-16)20-19(3,4)17-9-7-6-8-10-17;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;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;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)9-5-4-6-10(7-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-15,17,19H,4-10H2,1-3H3;11-15,17H,5-10H2,1-4H3;5-8H,4H2,1-3H3,(H,24,25,26);1-12H;1-15H;4-8H,3H2,1-2H3,(H,21,22,23);4-7,10,13H,3,8-9H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;;2*+1;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium has a molecular weight of 2493.08 g/mol, XLogP of 38.84, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 161328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).