3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C83H105F4I3N2O15S3 — CID 159914618

About 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159914618) has the molecular formula C83H105F4I3N2O15S3 and a molecular weight of 1923.66 g/mol. Its IUPAC name is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159914618
• Molecular Formula: C83H105F4I3N2O15S3
• Molecular Weight: 1923.66 g/mol
• Exact Mass: 1922.37
• IUPAC Name: 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 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(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cc(I)cc(I)c1I)c1ccc(F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C13H7FI3NO3S.C12H22O2.C10H21NO2.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;14-7-1-3-9(4-2-7)22(20,21)18-13(19)10-5-8(15)6-11(16)12(10)17;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-6-10(2,3)9(12)13-8-7-11(4)5;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1-6H,(H,18,19);5-9H2,1-4H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
• InChIKey: NXPUAFMWWGJOKM-UHFFFAOYSA-M
• XLogP: 18.51
• TPSA: 256.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.66
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159914618) is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 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(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cc(I)cc(I)c1I)c1ccc(F)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is NXPUAFMWWGJOKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C13H7FI3NO3S.C12H22O2.C10H21NO2.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;14-7-1-3-9(4-2-7)22(20,21)18-13(19)10-5-8(15)6-11(16)12(10)17;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-6-10(2,3)9(12)13-8-7-11(4)5;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1-6H,(H,18,19);5-9H2,1-4H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1923.66 g/mol, XLogP of 18.51, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;N-(4-fluorophenyl)sulfonyl-2,3,5-triiodobenzenecarboximidate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159914618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).