bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium

C98H143F7O21S4 — CID 159224738

IUPACbis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1CCCC2C3CC(C12)C(CC)(OC(=O)C(C)(C)CC)C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C21H36O2.C15H22O2.C13H18O5.2C10H14O.C9H13F5O5S.C8H14F2O5S.2C6H6S/c1-6-14-10-9-11-16-15-12-17(18(14)16)21(8-3,13-15)23-19(22)20(4,5)7-2;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;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/h14-18H,6-13H2,1-5H3;7-11H,6H2,1-5H3;6-10H,4-5H2,1-3H3;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
InChIKeyKSDKDSHUKQCAIT-UHFFFAOYSA-N
MW1918.45 g/mol
LogP21.86
Rot. Bonds25

About bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium

bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium (PubChem CID 159224738) has the molecular formula C98H143F7O21S4 and a molecular weight of 1918.45 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium
PubChem CID159224738
Molecular FormulaC98H143F7O21S4
Molecular Weight1918.45 g/mol
Exact Mass1916.89
IUPAC Namebis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1CCCC2C3CC(C12)C(CC)(OC(=O)C(C)(C)CC)C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C21H36O2.C15H22O2.C13H18O5.2C10H14O.C9H13F5O5S.C8H14F2O5S.2C6H6S/c1-6-14-10-9-11-16-15-12-17(18(14)16)21(8-3,13-15)23-19(22)20(4,5)7-2;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;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/h14-18H,6-13H2,1-5H3;7-11H,6H2,1-5H3;6-10H,4-5H2,1-3H3;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
InChIKeyKSDKDSHUKQCAIT-UHFFFAOYSA-N
XLogP21.86
TPSA321.89 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.45
LogP ≤ 521.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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'}

Analyze bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium (CID 159224738) is bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 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)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1CCCC2C3CC(C12)C(CC)(OC(=O)C(C)(C)CC)C3.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium?
The InChIKey is KSDKDSHUKQCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2.C15H22O2.C13H18O5.2C10H14O.C9H13F5O5S.C8H14F2O5S.2C6H6S/c1-6-14-10-9-11-16-15-12-17(18(14)16)21(8-3,13-15)23-19(22)20(4,5)7-2;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;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/h14-18H,6-13H2,1-5H3;7-11H,6H2,1-5H3;6-10H,4-5H2,1-3H3;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);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium?
bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium has a molecular weight of 1918.45 g/mol, XLogP of 21.86, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);tert-butyl 4-butan-2-ylbenzoate;(6,9-diethyl-9-tricyclo[6.2.1.02,7]undecanyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;phenylsulfanium is sourced from PubChem (CID 159224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).