butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium

C140H174F6O18S4 — CID 157355637

IUPACbutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1cc(OC)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)cc1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36O3.C18H18F4O6S.C18H30O2.C18H15S.C16H16F2O4S.C14H19OS.2C10H14O.C10H14/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-8(2)9-6-10(26-3)16(11(7-9)27-4)28-17-12(19)14(21)18(29(23,24)25)15(22)13(17)20;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-6-12(7-5-11)22-13-8-14(17)16(15(18)9-13)23(19,20)21;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8H,5H2,1-4H3,(H,23,24,25);9-14,17H,8H2,1-7H3;1-15H;4-10H,3H2,1-2H3,(H,19,20,21);3-5,8-9H,6-7,10-11H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;;;+1;;+1;;;/p-2
InChIKeyBIAXXLCWDZVPAT-UHFFFAOYSA-L
MW2387.17 g/mol
LogP37.94
Rot. Bonds40

About butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium

butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (PubChem CID 157355637) has the molecular formula C140H174F6O18S4 and a molecular weight of 2387.17 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
PubChem CID157355637
Molecular FormulaC140H174F6O18S4
Molecular Weight2387.17 g/mol
Exact Mass2385.15
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1cc(OC)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)cc1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36O3.C18H18F4O6S.C18H30O2.C18H15S.C16H16F2O4S.C14H19OS.2C10H14O.C10H14/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-8(2)9-6-10(26-3)16(11(7-9)27-4)28-17-12(19)14(21)18(29(23,24)25)15(22)13(17)20;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-6-12(7-5-11)22-13-8-14(17)16(15(18)9-13)23(19,20)21;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8H,5H2,1-4H3,(H,23,24,25);9-14,17H,8H2,1-7H3;1-15H;4-10H,3H2,1-2H3,(H,19,20,21);3-5,8-9H,6-7,10-11H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;;;+1;;+1;;;/p-2
InChIKeyBIAXXLCWDZVPAT-UHFFFAOYSA-L
XLogP37.94
TPSA255.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002387.17
LogP ≤ 537.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': '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 butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (CID 157355637) is butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1cc(OC)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(Oc2cc(F)c(S(=O)(=O)[O-])c(F)c2)cc1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?
The InChIKey is BIAXXLCWDZVPAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36O3.C18H18F4O6S.C18H30O2.C18H15S.C16H16F2O4S.C14H19OS.2C10H14O.C10H14/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-8(2)9-6-10(26-3)16(11(7-9)27-4)28-17-12(19)14(21)18(29(23,24)25)15(22)13(17)20;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-6-12(7-5-11)22-13-8-14(17)16(15(18)9-13)23(19,20)21;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8H,5H2,1-4H3,(H,23,24,25);9-14,17H,8H2,1-7H3;1-15H;4-10H,3H2,1-2H3,(H,19,20,21);3-5,8-9H,6-7,10-11H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;;;+1;;+1;;;/p-2.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?
butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium has a molecular weight of 2387.17 g/mol, XLogP of 37.94, 40 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;4-(4-butan-2-yl-2,6-dimethoxyphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,6-difluorobenzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is sourced from PubChem (CID 157355637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).