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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium

C93H139F8N3O22S6 — CID 159182191

About 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium

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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium (PubChem CID 159182191) has the molecular formula C93H139F8N3O22S6 and a molecular weight of 1995.52 g/mol. Its IUPAC name is 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium.

Molecular Properties

• Compound Name: 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium
• PubChem CID: 159182191
• Molecular Formula: C93H139F8N3O22S6
• Molecular Weight: 1995.52 g/mol
• Exact Mass: 1993.80
• IUPAC Name: 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C17H28O2.C15H19NO4.C10H17F3NO6S2.C10H20O2.2C10H14O.C9H13F5NO6S2.2C6H6S/c1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(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;1-4-7(2,3)6(16)21-5-8(10,11)22(17,18)15-23(19,20)9(12,13)14;2*7-6-4-2-1-3-5-6/h11-15H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;4-7H2,1-3H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;4-5H2,1-3H3;2*1-5,7H/q;;-1;;;;-1;;/p+2
• InChIKey: KNASAXAFBCAXFJ-UHFFFAOYSA-P
• XLogP: 20.70
• TPSA: 386.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.52
LogP ≤ 5	20.70
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium?

The IUPAC name of 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium (CID 159182191) is 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium.

What is the SMILES notation for 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium?

The canonical SMILES for 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium?

The InChIKey is KNASAXAFBCAXFJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28O2.C15H19NO4.C10H17F3NO6S2.C10H20O2.2C10H14O.C9H13F5NO6S2.2C6H6S/c1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(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;1-4-7(2,3)6(16)21-5-8(10,11)22(17,18)15-23(19,20)9(12,13)14;2*7-6-4-2-1-3-5-6/h11-15H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;4-7H2,1-3H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;4-5H2,1-3H3;2*1-5,7H/q;;-1;;;;-1;;/p+2.

What are the key properties of 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium?

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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium has a molecular weight of 1995.52 g/mol, XLogP of 20.70, 28 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(2-ethyl-2-adamantyl) 2-methylbutanoate;phenylsulfanium is sourced from PubChem (CID 159182191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).