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

C86H105Br3F6I3NO18S3 — CID 158626246

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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate
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=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H6Br3F3O5S.C10H12I2O.C10H21NO2.C10H14O/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;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;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/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;;;;/p-1
InChIKeyHYPWFWNDAOYNSU-UHFFFAOYSA-M
MW2271.39 g/mol
LogP23.03
Rot. Bonds24

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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate

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 (PubChem CID 158626246) has the molecular formula C86H105Br3F6I3NO18S3 and a molecular weight of 2271.39 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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate.

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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate
PubChem CID158626246
Molecular FormulaC86H105Br3F6I3NO18S3
Molecular Weight2271.39 g/mol
Exact Mass2267.11
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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate
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=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H6Br3F3O5S.C10H12I2O.C10H21NO2.C10H14O/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;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;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/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;;;;/p-1
InChIKeyHYPWFWNDAOYNSU-UHFFFAOYSA-M
XLogP23.03
TPSA290.80 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.39
LogP ≤ 523.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2,6-Diiodo-4-(2-methylbutan-2-yl)phenol;2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 160002203
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;2,3,6-tribromobenzoate
CID 161618704
2,6-diiodo-4-(2-methylbutan-2-yl)phenol;2,6-diiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 161659338

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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate?
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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate (CID 158626246) 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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate.
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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate?
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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate 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=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate?
The InChIKey is HYPWFWNDAOYNSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18F3IO7S.C12H22O2.C10H6Br3F3O5S.C10H12I2O.C10H21NO2.C10H14O/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;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;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/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-6,13H,3H2,1-2H3;6-8H2,1-5H3;4-8,11H,3H2,1-2H3/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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate?
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 has a molecular weight of 2271.39 g/mol, XLogP of 23.03, 24 rotatable bonds, 3 hydrogen bond donors, and 18 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;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 158626246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).