2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate

C92H116F3I3NO15S3- — CID 162231989

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate (PubChem CID 162231989) has the molecular formula C92H116F3I3NO15S3- and a molecular weight of 2009.84 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate.

Molecular Properties

• Compound Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate
• PubChem CID: 162231989
• Molecular Formula: C92H116F3I3NO15S3-
• Molecular Weight: 2009.84 g/mol
• Exact Mass: 2008.46
• IUPAC Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate
• SMILES: C#CC1(OC(=O)C(C)(C)CC)CCC(C)CC1.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.Cc1cc(C)c(S(=O)(=O)N=C([O-])c2cc(I)cc(I)c2I)c(C)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C16H14I3NO3S.C15H24O2.C12H22O2.C11H16O/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;1-8-4-9(2)15(10(3)5-8)24(22,23)20-16(21)12-6-11(17)7-13(18)14(12)19;1-6-14(4,5)13(16)17-15(7-2)10-8-12(3)9-11-15;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/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-7H,1-3H3,(H,20,21);2,12H,6,8-11H2,1,3-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3/q;+1;;;;/p-2
• InChIKey: ZVNYSWJJVRUZDH-UHFFFAOYSA-L
• XLogP: 22.90
• TPSA: 252.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.84
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	1
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate?

The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate (CID 162231989) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate.

What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate?

The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate is C#CC1(OC(=O)C(C)(C)CC)CCC(C)CC1.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.Cc1cc(C)c(S(=O)(=O)N=C([O-])c2cc(I)cc(I)c2I)c(C)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate?

The InChIKey is ZVNYSWJJVRUZDH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C16H14I3NO3S.C15H24O2.C12H22O2.C11H16O/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;1-8-4-9(2)15(10(3)5-8)24(22,23)20-16(21)12-6-11(17)7-13(18)14(12)19;1-6-14(4,5)13(16)17-15(7-2)10-8-12(3)9-11-15;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/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-7H,1-3H3,(H,20,21);2,12H,6,8-11H2,1,3-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3/q;+1;;;;/p-2.

What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate?

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate has a molecular weight of 2009.84 g/mol, XLogP of 22.90, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(2,4,6-trimethylphenyl)sulfonylbenzenecarboximidate is sourced from PubChem (CID 162231989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).