1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C84H107F5O17S2 — CID 159021440

IUPAC1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCc2cc(C(F)(F)F)ccc21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C17H21F3O2.C15H24O.C13H18O5.C12H16O3.C9H16F2O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-15(2,3)14(21)22-16(4)9-8-11-10-12(17(18,19)20)6-7-13(11)16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-13H;6-7,10H,5,8-9H2,1-4H3;8-12H,6-7H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;;/p-1
InChIKeyJTTDQFBFHXRQGJ-UHFFFAOYSA-M
MW1547.89 g/mol
LogP19.77
Rot. Bonds20

About 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 159021440) has the molecular formula C84H107F5O17S2 and a molecular weight of 1547.89 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Name1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID159021440
Molecular FormulaC84H107F5O17S2
Molecular Weight1547.89 g/mol
Exact Mass1546.69
IUPAC Name1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCc2cc(C(F)(F)F)ccc21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C17H21F3O2.C15H24O.C13H18O5.C12H16O3.C9H16F2O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-15(2,3)14(21)22-16(4)9-8-11-10-12(17(18,19)20)6-7-13(11)16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-13H;6-7,10H,5,8-9H2,1-4H3;8-12H,6-7H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;;/p-1
InChIKeyJTTDQFBFHXRQGJ-UHFFFAOYSA-M
XLogP19.77
TPSA236.62 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.89
LogP ≤ 519.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 159021440) is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCc2cc(C(F)(F)F)ccc21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is JTTDQFBFHXRQGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13OS.C17H21F3O2.C15H24O.C13H18O5.C12H16O3.C9H16F2O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-15(2,3)14(21)22-16(4)9-8-11-10-12(17(18,19)20)6-7-13(11)16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-13H;6-7,10H,5,8-9H2,1-4H3;8-12H,6-7H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1547.89 g/mol, XLogP of 19.77, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[1-methyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 159021440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).