4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C77H94F4INO12S2 — CID 158066615

About 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 158066615) has the molecular formula C77H94F4INO12S2 and a molecular weight of 1492.62 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158066615
• Molecular Formula: C77H94F4INO12S2
• Molecular Weight: 1492.62 g/mol
• Exact Mass: 1491.52
• IUPAC Name: 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(OC2(C)CCCC2)c(F)c1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C16H23FO.C13H16INO3.C10H14O/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;1-4-12(2)13-7-8-15(14(17)11-13)18-16(3)9-5-6-10-16;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-8,11-12H,4-6,9-10H2,1-3H3;5-7,16H,4H2,1-3H3,(H,15,17,18);4-8,11H,3H2,1-2H3/q;+1;;;/p-1
• InChIKey: FLHPWKKGZHUSCA-UHFFFAOYSA-M
• XLogP: 19.70
• TPSA: 205.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.62
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 158066615) is 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(OC2(C)CCCC2)c(F)c1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The InChIKey is FLHPWKKGZHUSCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C16H23FO.C13H16INO3.C10H14O/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;1-4-12(2)13-7-8-15(14(17)11-13)18-16(3)9-5-6-10-16;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-8,11-12H,4-6,9-10H2,1-3H3;5-7,16H,4H2,1-3H3,(H,15,17,18);4-8,11H,3H2,1-2H3/q;+1;;;/p-1.

What are the key properties of 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1492.62 g/mol, XLogP of 19.70, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158066615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).