2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C86H106F8I4O16S2 — CID 158253414

About 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158253414) has the molecular formula C86H106F8I4O16S2 and a molecular weight of 2119.51 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158253414
• Molecular Formula: C86H106F8I4O16S2
• Molecular Weight: 2119.51 g/mol
• Exact Mass: 2118.30
• IUPAC Name: 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1c(O)c(I)c(I)c(I)c1I.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H27F5O7S.C18H13S.C13H17F3O.C13H18O5.C12H22O2.C10H10I4O/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-4(2)5-6(11)7(12)8(13)9(14)10(5)15/h11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;5-9,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;4,15H,3H2,1-2H3/q;+1;;;;/p-1
• InChIKey: GGZIQLOOUAATEW-UHFFFAOYSA-M
• XLogP: 23.29
• TPSA: 238.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.51
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158253414) is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1c(O)c(I)c(I)c(I)c1I.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is GGZIQLOOUAATEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F5O7S.C18H13S.C13H17F3O.C13H18O5.C12H22O2.C10H10I4O/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-4(2)5-6(11)7(12)8(13)9(14)10(5)15/h11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;5-9,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;4,15H,3H2,1-2H3/q;+1;;;;/p-1.

What are the key properties of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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 2119.51 g/mol, XLogP of 23.29, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-butan-2-yl-3,4,5,6-tetraiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(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 158253414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).