1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium

C91H109F12O21S5- — CID 161040603

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium
SMILESC=O.CCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C16H16F6O9S2.C16H18F6O7S2.2C10H14O.CH2O/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(24)30-11(23)9-5-7-10(8-6-9)31-33(28,29)16(21,22)14(17,18)15(19,20)32(25,26)27;1-4-13(2,3)12(23)9-10-5-7-11(8-6-10)29-31(27,28)16(21,22)14(17,18)15(19,20)30(24,25)26;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h10-13,16-18H,4-9,14-15H2,1-3H3;1-15H;5-8H,4H2,1-3H3,(H,25,26,27);5-8H,4,9H2,1-3H3,(H,24,25,26);2*4-8,11H,3H2,1-2H3;1H2/q;+1;;;;;/p-2
InChIKeyUAVGFPUXWDCFQY-UHFFFAOYSA-L
MW1927.16 g/mol
LogP22.51
Rot. Bonds34

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium (PubChem CID 161040603) has the molecular formula C91H109F12O21S5- and a molecular weight of 1927.16 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium
PubChem CID161040603
Molecular FormulaC91H109F12O21S5-
Molecular Weight1927.16 g/mol
Exact Mass1925.59
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium
SMILESC=O.CCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C16H16F6O9S2.C16H18F6O7S2.2C10H14O.CH2O/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(24)30-11(23)9-5-7-10(8-6-9)31-33(28,29)16(21,22)14(17,18)15(19,20)32(25,26)27;1-4-13(2,3)12(23)9-10-5-7-11(8-6-10)29-31(27,28)16(21,22)14(17,18)15(19,20)30(24,25)26;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h10-13,16-18H,4-9,14-15H2,1-3H3;1-15H;5-8H,4H2,1-3H3,(H,25,26,27);5-8H,4,9H2,1-3H3,(H,24,25,26);2*4-8,11H,3H2,1-2H3;1H2/q;+1;;;;;/p-2
InChIKeyUAVGFPUXWDCFQY-UHFFFAOYSA-L
XLogP22.51
TPSA337.57 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.16
LogP ≤ 522.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium (CID 161040603) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium is C=O.CCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium?
The InChIKey is UAVGFPUXWDCFQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32O2.C18H15S.C16H16F6O9S2.C16H18F6O7S2.2C10H14O.CH2O/c1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(24)30-11(23)9-5-7-10(8-6-9)31-33(28,29)16(21,22)14(17,18)15(19,20)32(25,26)27;1-4-13(2,3)12(23)9-10-5-7-11(8-6-10)29-31(27,28)16(21,22)14(17,18)15(19,20)30(24,25)26;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h10-13,16-18H,4-9,14-15H2,1-3H3;1-15H;5-8H,4H2,1-3H3,(H,25,26,27);5-8H,4,9H2,1-3H3,(H,24,25,26);2*4-8,11H,3H2,1-2H3;1H2/q;+1;;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium has a molecular weight of 1927.16 g/mol, XLogP of 22.51, 34 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;formaldehyde;triphenylsulfanium is sourced from PubChem (CID 161040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).