4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

C105H156F3NO22S4 — CID 160532968

About 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (PubChem CID 160532968) has the molecular formula C105H156F3NO22S4 and a molecular weight of 1969.65 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
• PubChem CID: 160532968
• Molecular Formula: C105H156F3NO22S4
• Molecular Weight: 1969.65 g/mol
• Exact Mass: 1968.00
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C15H19NO4.C15H28O2.C14H20O4.C10H14O3S.C10H20O2.2C10H14O.C9H15F3O5S.2C6H6S/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);7H2,1-6H3;2*4-8,11H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H
• InChIKey: QVUDMZPWFHDUDN-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 362.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.65
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (CID 160532968) is 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The InChIKey is QVUDMZPWFHDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.C15H28O2.C14H20O4.C10H14O3S.C10H20O2.2C10H14O.C9H15F3O5S.2C6H6S/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);7H2,1-6H3;2*4-8,11H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H.

What are the key properties of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate has a molecular weight of 1969.65 g/mol, XLogP of 22.29, 26 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is sourced from PubChem (CID 160532968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).