2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C81H107F6IN2O15S3 — CID 158526908

About 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158526908) has the molecular formula C81H107F6IN2O15S3 and a molecular weight of 1685.84 g/mol. Its IUPAC name is 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158526908
• Molecular Formula: C81H107F6IN2O15S3
• Molecular Weight: 1685.84 g/mol
• Exact Mass: 1684.58
• IUPAC Name: 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: 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)(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cccc(I)c1)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C12H23NO2.C12H22O2.C11H16O.C8H5F3INO3S/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;1-6-11(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;1-4-11(2,3)9-6-5-7-10(12)8-9;9-8(10,11)17(15,16)13-7(14)5-2-1-3-6(12)4-5/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;9,13H,6-8H2,1-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1-4H,(H,13,14)/q;+1;;;;/p-1
• InChIKey: HMWVLFMZSOAKGL-UHFFFAOYSA-M
• XLogP: 17.62
• TPSA: 268.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.84
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158526908) is 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium 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)(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cccc(I)c1)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is HMWVLFMZSOAKGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C12H23NO2.C12H22O2.C11H16O.C8H5F3INO3S/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;1-6-11(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;1-4-11(2,3)9-6-5-7-10(12)8-9;9-8(10,11)17(15,16)13-7(14)5-2-1-3-6(12)4-5/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;9,13H,6-8H2,1-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1-4H,(H,13,14)/q;+1;;;;/p-1.

What are the key properties of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1685.84 g/mol, XLogP of 17.62, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-iodo-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158526908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).