4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium

C77H88F6O9S2 — CID 159913555

About 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium

4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 159913555) has the molecular formula C77H88F6O9S2 and a molecular weight of 1335.66 g/mol. Its IUPAC name is 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

• Compound Name: 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium
• PubChem CID: 159913555
• Molecular Formula: C77H88F6O9S2
• Molecular Weight: 1335.66 g/mol
• Exact Mass: 1334.58
• IUPAC Name: 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium
• SMILES: CCC(C)c1ccc(C(=O)c2c(F)c(F)c(S(=O)(=O)[O-])c(C(F)(F)F)c2F)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)=O)c1.CCC(C)c1cccc(OC(C)OC2CCCCC2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.C18H14F6O4S.C18H28O2.C12H16O2.C10H14O/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-3-8(2)9-4-6-10(7-5-9)16(25)11-13(19)12(18(22,23)24)17(29(26,27)28)15(21)14(11)20;1-4-14(2)16-9-8-12-18(13-16)20-15(3)19-17-10-6-5-7-11-17;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;1-3-8(2)9-5-4-6-10(11)7-9/h2-15H,1H3;4-8H,3H2,1-2H3,(H,26,27,28);8-9,12-15,17H,4-7,10-11H2,1-3H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
• InChIKey: NXMGULGDVYRECL-UHFFFAOYSA-M
• XLogP: 21.17
• TPSA: 139.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1335.66
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium?

The IUPAC name of 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium (CID 159913555) is 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium.

What is the SMILES notation for 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium?

The canonical SMILES for 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium is CCC(C)c1ccc(C(=O)c2c(F)c(F)c(S(=O)(=O)[O-])c(C(F)(F)F)c2F)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)=O)c1.CCC(C)c1cccc(OC(C)OC2CCCCC2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium?

The InChIKey is NXMGULGDVYRECL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H14F6O4S.C18H28O2.C12H16O2.C10H14O/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-3-8(2)9-4-6-10(7-5-9)16(25)11-13(19)12(18(22,23)24)17(29(26,27)28)15(21)14(11)20;1-4-14(2)16-9-8-12-18(13-16)20-15(3)19-17-10-6-5-7-11-17;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;1-3-8(2)9-5-4-6-10(11)7-9/h2-15H,1H3;4-8H,3H2,1-2H3,(H,26,27,28);8-9,12-15,17H,4-7,10-11H2,1-3H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.

What are the key properties of 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium?

4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 1335.66 g/mol, XLogP of 21.17, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159913555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).