(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium

C75H89F9I3NO16S2 — CID 163681252

About (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium

(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 163681252) has the molecular formula C75H89F9I3NO16S2 and a molecular weight of 1876.36 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 163681252
• Molecular Formula: C75H89F9I3NO16S2
• Molecular Weight: 1876.36 g/mol
• Exact Mass: 1875.26
• IUPAC Name: (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CC(C)(CC(=O)[O-])OC(=O)c1cc(I)cc(I)c1I.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)OCC[NH+](C)C.CCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C15H16F6O3.C12H11I3O4.C10H21NO2/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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21;1-12(2,5-9(16)17)19-11(18)7-3-6(13)4-8(14)10(7)15;1-6-10(2,3)9(12)13-8-7-11(4)5/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-7,9,23H,3,8H2,1-2H3;3-4H,5H2,1-2H3,(H,16,17);6-8H2,1-5H3/q;+1;;;/p-1
• InChIKey: JLABZSBGSQAQCG-UHFFFAOYSA-M
• XLogP: 15.84
• TPSA: 253.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.36
LogP ≤ 5	15.84
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium (CID 163681252) is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium is CC(C)(CC(=O)[O-])OC(=O)c1cc(I)cc(I)c1I.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)OCC[NH+](C)C.CCC(C)c1ccc(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is JLABZSBGSQAQCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H16F6O3.C12H11I3O4.C10H21NO2/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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-9(2)11-6-4-10(5-7-11)8-24-12(22)13(23,14(16,17)18)15(19,20)21;1-12(2,5-9(16)17)19-11(18)7-3-6(13)4-8(14)10(7)15;1-6-10(2,3)9(12)13-8-7-11(4)5/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-7,9,23H,3,8H2,1-2H3;3-4H,5H2,1-2H3,(H,16,17);6-8H2,1-5H3/q;+1;;;/p-1.

What are the key properties of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium?

(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1876.36 g/mol, XLogP of 15.84, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 163681252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).