(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C74H96F2O17S2 — CID 158390918

About (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158390918) has the molecular formula C74H96F2O17S2 and a molecular weight of 1359.69 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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158390918
• Molecular Formula: C74H96F2O17S2
• Molecular Weight: 1359.69 g/mol
• Exact Mass: 1358.61
• IUPAC Name: (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: 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)OC1CCc2c(O)ccc(O)c2C1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H26O3.C18H15S.C16H22O4.C13H18O5.C9H16F2O5S/c1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h8-11H,5-7,12-13H2,1-4H3;1-15H;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
• InChIKey: GWYKZVZTLJCZAN-UHFFFAOYSA-M
• XLogP: 15.00
• TPSA: 247.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.69
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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

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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158390918) is (5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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)OC1CCc2c(O)ccc(O)c2C1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is GWYKZVZTLJCZAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O3.C18H15S.C16H22O4.C13H18O5.C9H16F2O5S/c1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h8-11H,5-7,12-13H2,1-4H3;1-15H;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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1359.69 g/mol, XLogP of 15.00, 19 rotatable bonds, 2 hydrogen bond donors, and 17 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;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).