2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C91H120F2O18S2 — CID 159026585

IUPAC2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(O)cc(OC)c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H32O2.C18H13OS.C18H24O.C13H18O5.C13H18O4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-13(2,3)12(15)17-11-7-9(14)6-10(8-11)16-4;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-13H;7-13H,6H2,1-5H3;6-10H,4-5H2,1-3H3;6-8,14H,5H2,1-4H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeyJUIUPOBJGSTQPL-UHFFFAOYSA-M
MW1604.07 g/mol
LogP20.52
Rot. Bonds20

About 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 159026585) has the molecular formula C91H120F2O18S2 and a molecular weight of 1604.07 g/mol. Its IUPAC name is 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 Name2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID159026585
Molecular FormulaC91H120F2O18S2
Molecular Weight1604.07 g/mol
Exact Mass1602.79
IUPAC Name2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(O)cc(OC)c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H32O2.C18H13OS.C18H24O.C13H18O5.C13H18O4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-13(2,3)12(15)17-11-7-9(14)6-10(8-11)16-4;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-13H;7-13H,6H2,1-5H3;6-10H,4-5H2,1-3H3;6-8,14H,5H2,1-4H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeyJUIUPOBJGSTQPL-UHFFFAOYSA-M
XLogP20.52
TPSA245.85 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.07
LogP ≤ 520.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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': 'cyclooctane_1', '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 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 159026585) is 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(O)cc(OC)c1.CCC(C)c1ccc2cc(OC(C)(C)C)ccc2c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 JUIUPOBJGSTQPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2.C18H13OS.C18H24O.C13H18O5.C13H18O4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-13(2)14-7-8-16-12-17(19-18(3,4)5)10-9-15(16)11-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-13(2,3)12(15)17-11-7-9(14)6-10(8-11)16-4;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-13H;7-13H,6H2,1-5H3;6-10H,4-5H2,1-3H3;6-8,14H,5H2,1-4H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1.
What are the key properties of 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 1604.07 g/mol, XLogP of 20.52, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-5-methoxyphenyl) 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 159026585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).