1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium

C104H122F6O15S3 — CID 159299347

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium (PubChem CID 159299347) has the molecular formula C104H122F6O15S3 and a molecular weight of 1822.29 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium
• PubChem CID: 159299347
• Molecular Formula: C104H122F6O15S3
• Molecular Weight: 1822.29 g/mol
• Exact Mass: 1820.79
• IUPAC Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCC(=O)OC2C3CC4C(=O)OC2C4C3)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H36O2.C20H24O5.C18H15S.C17H20O.C13H14F6O6S2.C10H14O/c1-3-21(2)24-14-16-25(17-15-24)28-26(20-23-12-8-5-9-13-23)27-19-18-22-10-6-4-7-11-22;1-3-11(2)12-4-6-14(7-5-12)23-10-17(21)24-18-13-8-15-16(9-13)20(22)25-19(15)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9/h5,8-9,12-17,21-22,26H,3-4,6-7,10-11,18-20H2,1-2H3;4-7,11,13,15-16,18-19H,3,8-10H2,1-2H3;1-15H;4-12,14H,3,13H2,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q;;+1;;;/p-1
• InChIKey: LBCZCBPXPILVCN-UHFFFAOYSA-M
• XLogP: 25.95
• TPSA: 210.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.29
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium?

The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium (CID 159299347) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium.

What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium?

The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCC(=O)OC2C3CC4C(=O)OC2C4C3)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium?

The InChIKey is LBCZCBPXPILVCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36O2.C20H24O5.C18H15S.C17H20O.C13H14F6O6S2.C10H14O/c1-3-21(2)24-14-16-25(17-15-24)28-26(20-23-12-8-5-9-13-23)27-19-18-22-10-6-4-7-11-22;1-3-11(2)12-4-6-14(7-5-12)23-10-17(21)24-18-13-8-15-16(9-13)20(22)25-19(15)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9/h5,8-9,12-17,21-22,26H,3-4,6-7,10-11,18-20H2,1-2H3;4-7,11,13,15-16,18-19H,3,8-10H2,1-2H3;1-15H;4-12,14H,3,13H2,1-2H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q;;+1;;;/p-1.

What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium?

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium has a molecular weight of 1822.29 g/mol, XLogP of 25.95, 34 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2-phenylethoxy]benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-phenylmethoxybenzene;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;triphenylsulfanium is sourced from PubChem (CID 159299347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).