2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C102H139F3O18S2 — CID 158183416

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158183416) has the molecular formula C102H139F3O18S2 and a molecular weight of 1774.34 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158183416
• Molecular Formula: C102H139F3O18S2
• Molecular Weight: 1774.34 g/mol
• Exact Mass: 1772.94
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C)c(O)c(C)c1C.CCC(C)(C)c1ccc(OC2(C)CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C19H32O2.C18H13S.C17H26O.C15H22O3.C13H18O5/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-16(2,3)14-8-10-15(11-9-14)18-17(4)12-6-7-13-17;1-7-15(5,6)14(17)18-12-8-9(2)13(16)11(4)10(12)3;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8-11H,5-7,12-13H2,1-4H3;8,16H,7H2,1-6H3;6-10H,4-5H2,1-3H3/q;;+1;;;/p-1
• InChIKey: FYWDDGFITIPDLY-UHFFFAOYSA-M
• XLogP: 23.81
• TPSA: 253.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.34
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158183416) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C)c(O)c(C)c1C.CCC(C)(C)c1ccc(OC2(C)CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is FYWDDGFITIPDLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C19H32O2.C18H13S.C17H26O.C15H22O3.C13H18O5/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-16(2,3)14-8-10-15(11-9-14)18-17(4)12-6-7-13-17;1-7-15(5,6)14(17)18-12-8-9(2)13(16)11(4)10(12)3;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8-11H,5-7,12-13H2,1-4H3;8,16H,7H2,1-6H3;6-10H,4-5H2,1-3H3/q;;+1;;;/p-1.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1774.34 g/mol, XLogP of 23.81, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(1-methylcyclopentyl)oxybenzene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158183416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).