4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate

C83H111F3I3NO14S2 — CID 157078000

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.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)OC1CC(C)(C)[NH2+]C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C([O-])c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C7H3I3O2/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;1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;8-3-1-2-4(9)6(10)5(3)7(11)12/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,16H,8-10H2,1-7H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,11,12)/q;+1;;;;/p-1
InChIKeyADEVPQJBOYTNSK-UHFFFAOYSA-M
MW1848.63 g/mol
LogP19.76
Rot. Bonds17

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate (PubChem CID 157078000) has the molecular formula C83H111F3I3NO14S2 and a molecular weight of 1848.63 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate
PubChem CID157078000
Molecular FormulaC83H111F3I3NO14S2
Molecular Weight1848.63 g/mol
Exact Mass1847.45
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.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)OC1CC(C)(C)[NH2+]C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C([O-])c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C7H3I3O2/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;1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;8-3-1-2-4(9)6(10)5(3)7(11)12/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,16H,8-10H2,1-7H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,11,12)/q;+1;;;;/p-1
InChIKeyADEVPQJBOYTNSK-UHFFFAOYSA-M
XLogP19.76
TPSA239.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.63
LogP ≤ 519.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate
CID 157137140
2-(Azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157167705
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157239676
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;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157258553
4-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-3,5-diiodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 157494821
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate
CID 157800580
Benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate
CID 158312119
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;(1-methylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158793841
3-Butan-2-ylphenol;2-carboxy-3,6-diiodophenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 158815472
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;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158846102
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-ethynyl-1-methylpiperidin-4-yl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159014124
3-Butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;bis(2,3,6-triiodobenzoate)
CID 159282417

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate?
The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate (CID 157078000) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate?
The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate is CCC(C)(C)C(=O)OC1(C)CCCCC1.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)OC1CC(C)(C)[NH2+]C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C([O-])c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate?
The InChIKey is ADEVPQJBOYTNSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C7H3I3O2/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;1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;8-3-1-2-4(9)6(10)5(3)7(11)12/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,16H,8-10H2,1-7H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,11,12)/q;+1;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate?
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate has a molecular weight of 1848.63 g/mol, XLogP of 19.76, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate;2,3,6-triiodobenzoate is sourced from PubChem (CID 157078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).