4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)

C143H166F10O20S4 — CID 159189117

IUPAC4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)
SMILESCC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H36O2.2C18H13OS.C15H22O2.2C14H14.C12H16O3.C10H14O.2C9H13F5O5S/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-13H;7-11H,6H2,1-5H3;2*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q;2*+1;;;;;;;/p-2
InChIKeyKNWAOFKHJDBLEW-UHFFFAOYSA-L
MW2523.13 g/mol
LogP38.16
Rot. Bonds27

About 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) (PubChem CID 159189117) has the molecular formula C143H166F10O20S4 and a molecular weight of 2523.13 g/mol. Its IUPAC name is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)
PubChem CID159189117
Molecular FormulaC143H166F10O20S4
Molecular Weight2523.13 g/mol
Exact Mass2521.07
IUPAC Name4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)
SMILESCC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H36O2.2C18H13OS.C15H22O2.2C14H14.C12H16O3.C10H14O.2C9H13F5O5S/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-13H;7-11H,6H2,1-5H3;2*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q;2*+1;;;;;;;/p-2
InChIKeyKNWAOFKHJDBLEW-UHFFFAOYSA-L
XLogP38.16
TPSA296.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002523.13
LogP ≤ 538.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)?
The IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) (CID 159189117) is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)?
The InChIKey is KNWAOFKHJDBLEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H36O2.2C18H13OS.C15H22O2.2C14H14.C12H16O3.C10H14O.2C9H13F5O5S/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(2)12-7-9-13(10-8-12)14(16)17-15(3,4)5;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-13H;7-11H,6H2,1-5H3;2*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q;2*+1;;;;;;;/p-2.
What are the key properties of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium)?
4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) has a molecular weight of 2523.13 g/mol, XLogP of 38.16, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;tert-butyl 4-butan-2-ylbenzoate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159189117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).