4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate

C82H102F3I6NO14S2 — CID 158136622

IUPAC4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cc(I)c(O)c(I)c1.CCC(C)c1ccc(O)cc1.[O-]c1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H12I2O.C10H21NO2.C10H14O.C6H3I3O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-6-10(2,3)9(12)13-8-7-11(4)5;1-3-8(2)9-4-6-10(11)7-5-9;7-3-1-4(8)6(10)5(9)2-3/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3;1-2,10H/q+1;;;;;;/p-1
InChIKeyFTKQMLGFRPCRMN-UHFFFAOYSA-M
MW2208.26 g/mol
LogP22.00
Rot. Bonds20

About 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate

4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate (PubChem CID 158136622) has the molecular formula C82H102F3I6NO14S2 and a molecular weight of 2208.26 g/mol. Its IUPAC name is 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate.

Molecular Properties

Compound Name4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate
PubChem CID158136622
Molecular FormulaC82H102F3I6NO14S2
Molecular Weight2208.26 g/mol
Exact Mass2207.10
IUPAC Name4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cc(I)c(O)c(I)c1.CCC(C)c1ccc(O)cc1.[O-]c1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H12I2O.C10H21NO2.C10H14O.C6H3I3O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-6-10(2,3)9(12)13-8-7-11(4)5;1-3-8(2)9-4-6-10(11)7-5-9;7-3-1-4(8)6(10)5(9)2-3/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3;1-2,10H/q+1;;;;;;/p-1
InChIKeyFTKQMLGFRPCRMN-UHFFFAOYSA-M
XLogP22.00
TPSA230.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.26
LogP ≤ 522.00
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
4-Butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
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
4-Butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate
CID 158626246
2-(Azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;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;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate
CID 158927322
2-(Azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;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;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 159014479
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
4-Butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 159895714
3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159900712
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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate?
The IUPAC name of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate (CID 158136622) is 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate.
What is the SMILES notation for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate?
The canonical SMILES for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cc(I)c(O)c(I)c1.CCC(C)c1ccc(O)cc1.[O-]c1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate?
The InChIKey is FTKQMLGFRPCRMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H12I2O.C10H21NO2.C10H14O.C6H3I3O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-6-10(2,3)9(12)13-8-7-11(4)5;1-3-8(2)9-4-6-10(11)7-5-9;7-3-1-4(8)6(10)5(9)2-3/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3;1-2,10H/q+1;;;;;;/p-1.
What are the key properties of 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate?
4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate has a molecular weight of 2208.26 g/mol, XLogP of 22.00, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate is sourced from PubChem (CID 158136622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).