4-bromo-2-iodophenolate;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

C82H112BrF3INO13S2 — CID 159300915

IUPAC4-bromo-2-iodophenolate;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
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-]c1ccc(Br)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C6H4BrIO/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;7-4-1-2-6(9)5(8)3-4/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;1-3,9H/q;+1;;;;/p-1
InChIKeyLBHZLQKRBJIZPQ-UHFFFAOYSA-M
MW1647.73 g/mol
LogP20.03
Rot. Bonds16

About 4-bromo-2-iodophenolate;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

4-bromo-2-iodophenolate;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 (PubChem CID 159300915) has the molecular formula C82H112BrF3INO13S2 and a molecular weight of 1647.73 g/mol. Its IUPAC name is 4-bromo-2-iodophenolate;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.

Molecular Properties

Compound Name4-bromo-2-iodophenolate;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
PubChem CID159300915
Molecular FormulaC82H112BrF3INO13S2
Molecular Weight1647.73 g/mol
Exact Mass1645.58
IUPAC Name4-bromo-2-iodophenolate;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
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-]c1ccc(Br)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C6H4BrIO/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;7-4-1-2-6(9)5(8)3-4/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;1-3,9H/q;+1;;;;/p-1
InChIKeyLBHZLQKRBJIZPQ-UHFFFAOYSA-M
XLogP20.03
TPSA222.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.73
LogP ≤ 520.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodophenolate;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?
The IUPAC name of 4-bromo-2-iodophenolate;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 (CID 159300915) is 4-bromo-2-iodophenolate;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.
What is the SMILES notation for 4-bromo-2-iodophenolate;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?
The canonical SMILES for 4-bromo-2-iodophenolate;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 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-]c1ccc(Br)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-bromo-2-iodophenolate;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?
The InChIKey is LBHZLQKRBJIZPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C10H14O.C6H4BrIO/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;7-4-1-2-6(9)5(8)3-4/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;1-3,9H/q;+1;;;;/p-1.
What are the key properties of 4-bromo-2-iodophenolate;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?
4-bromo-2-iodophenolate;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 has a molecular weight of 1647.73 g/mol, XLogP of 20.03, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodophenolate;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 is sourced from PubChem (CID 159300915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).