2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate

C85H117F3I2N2O16S3 — CID 160729738

About 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate

2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate (PubChem CID 160729738) has the molecular formula C85H117F3I2N2O16S3 and a molecular weight of 1829.87 g/mol. Its IUPAC name is 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
• PubChem CID: 160729738
• Molecular Formula: C85H117F3I2N2O16S3
• Molecular Weight: 1829.87 g/mol
• Exact Mass: 1828.56
• IUPAC Name: 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
• SMILES: 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)(C)c1ccc(O)cc1.CS(=O)(=O)NC(=O)c1cc(I)c([O-])c(I)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C11H16O.C8H7I2NO4S/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;1-4-11(2,3)9-5-7-10(12)8-6-9;1-16(14,15)11-8(13)4-2-5(9)7(12)6(10)3-4/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,16H,8-10H2,1-7H3;5-10H2,1-4H3;5-8,12H,4H2,1-3H3;2-3,12H,1H3,(H,11,13)/q;+1;;;;/p-1
• InChIKey: AOYUSEKDUBKUFC-UHFFFAOYSA-M
• XLogP: 18.73
• TPSA: 285.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.87
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate (CID 160729738) is 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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)(C)c1ccc(O)cc1.CS(=O)(=O)NC(=O)c1cc(I)c([O-])c(I)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?

The InChIKey is AOYUSEKDUBKUFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H29NO2.C13H24O2.C11H16O.C8H7I2NO4S/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;1-4-11(2,3)9-5-7-10(12)8-6-9;1-16(14,15)11-8(13)4-2-5(9)7(12)6(10)3-4/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,16H,8-10H2,1-7H3;5-10H2,1-4H3;5-8,12H,4H2,1-3H3;2-3,12H,1H3,(H,11,13)/q;+1;;;;/p-1.

What are the key properties of 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?

2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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 1829.87 g/mol, XLogP of 18.73, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-(methylsulfonylcarbamoyl)phenolate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(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 160729738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).