(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium

C73H94F2O16S2 — CID 158146857

IUPAC(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1CCc2c(O)ccc(O)c2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24O2.C16H22O4.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-16(2,3)15(19)20-10-5-6-11-12(9-10)14(18)8-7-13(11)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;7-8,10,17-18H,4-6,9H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
InChIKeyFUPXNYBBKPCHST-UHFFFAOYSA-M
MW1329.67 g/mol
LogP14.69
Rot. Bonds17

About (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium

(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158146857) has the molecular formula C73H94F2O16S2 and a molecular weight of 1329.67 g/mol. Its IUPAC name is (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158146857
Molecular FormulaC73H94F2O16S2
Molecular Weight1329.67 g/mol
Exact Mass1328.60
IUPAC Name(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1CCc2c(O)ccc(O)c2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24O2.C16H22O4.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-16(2,3)15(19)20-10-5-6-11-12(9-10)14(18)8-7-13(11)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;7-8,10,17-18H,4-6,9H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
InChIKeyFUPXNYBBKPCHST-UHFFFAOYSA-M
XLogP14.69
TPSA238.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.67
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium (CID 158146857) is (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1CCc2c(O)ccc(O)c2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is FUPXNYBBKPCHST-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H24O2.C16H22O4.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-16(2,3)15(19)20-10-5-6-11-12(9-10)14(18)8-7-13(11)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;7-8,10,17-18H,4-6,9H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1.
What are the key properties of (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?
(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1329.67 g/mol, XLogP of 14.69, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158146857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).