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

C85H103F7I3NO17S3 — CID 159014479

IUPAC2-(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
SMILESCCC(C)(C)C(=O)OC(C)(C)C1C[NH2+]C1.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)c1cccc(O)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C13H3F4I3O5S.C12H23NO2.C12H22O2.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;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;1-6-11(2,3)10(14)15-12(4,5)9-7-13-8-9;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1-2H,(H,22,23,24);9,13H,6-8H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
InChIKeyJSXKWGFGGJRSNY-UHFFFAOYSA-M
MW2020.65 g/mol
LogP20.38
Rot. Bonds20

About 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

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 (PubChem CID 159014479) has the molecular formula C85H103F7I3NO17S3 and a molecular weight of 2020.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159014479
Molecular FormulaC85H103F7I3NO17S3
Molecular Weight2020.65 g/mol
Exact Mass2019.34
IUPAC Name2-(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
SMILESCCC(C)(C)C(=O)OC(C)(C)C1C[NH2+]C1.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)c1cccc(O)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C13H3F4I3O5S.C12H23NO2.C12H22O2.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;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;1-6-11(2,3)10(14)15-12(4,5)9-7-13-8-9;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1-2H,(H,22,23,24);9,13H,6-8H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
InChIKeyJSXKWGFGGJRSNY-UHFFFAOYSA-M
XLogP20.38
TPSA282.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002020.65
LogP ≤ 520.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC(C)(C)C1C[NH2+]C1.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)c1cccc(O)c1.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is JSXKWGFGGJRSNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C13H3F4I3O5S.C12H23NO2.C12H22O2.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;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20;1-6-11(2,3)10(14)15-12(4,5)9-7-13-8-9;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1-2H,(H,22,23,24);9,13H,6-8H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 2020.65 g/mol, XLogP of 20.38, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159014479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).