bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium

C101H147F10NO24S4 — CID 159254868

About bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium

bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium (PubChem CID 159254868) has the molecular formula C101H147F10NO24S4 and a molecular weight of 2077.52 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium
• PubChem CID: 159254868
• Molecular Formula: C101H147F10NO24S4
• Molecular Weight: 2077.52 g/mol
• Exact Mass: 2075.90
• IUPAC Name: bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C16H19NO7.C13H17F3O.C13H24O2.C10H20O2.2C10H14O.C9H13F5O5S.C8H14F2O5S.2C6H6S/c1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;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(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;2*7-6-4-2-1-3-5-6/h8,10-12H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);4-5H2,1-3H3,(H,12,13,14);2*1-5,7H
• InChIKey: KVTMIBVQEVTZMK-UHFFFAOYSA-N
• XLogP: 21.97
• TPSA: 392.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.52
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium?

The IUPAC name of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium (CID 159254868) is bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium.

What is the SMILES notation for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium?

The canonical SMILES for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium?

The InChIKey is KVTMIBVQEVTZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7.C13H17F3O.C13H24O2.C10H20O2.2C10H14O.C9H13F5O5S.C8H14F2O5S.2C6H6S/c1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;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(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;2*7-6-4-2-1-3-5-6/h8,10-12H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);4-5H2,1-3H3,(H,12,13,14);2*1-5,7H.

What are the key properties of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium?

bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium has a molecular weight of 2077.52 g/mol, XLogP of 21.97, 28 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;phenylsulfanium is sourced from PubChem (CID 159254868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).