3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate

C80H103F6I3N2O17S4 — CID 158867839

About 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 158867839) has the molecular formula C80H103F6I3N2O17S4 and a molecular weight of 1987.67 g/mol. Its IUPAC name is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate
• PubChem CID: 158867839
• Molecular Formula: C80H103F6I3N2O17S4
• Molecular Weight: 1987.67 g/mol
• Exact Mass: 1986.32
• IUPAC Name: 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate
• SMILES: 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)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CCC(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cc(I)cc(I)c1I)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C12H23NO4S.C12H22O2.C10H14O.C8H3F3I3NO3S/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;1-4-12(2,3)11(14)17-8-5-13-6-9-18(15,16)10-7-13;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;9-8(10,11)19(17,18)15-7(16)4-1-3(12)2-5(13)6(4)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-10H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,15,16)/q;+1;;;;/p-1
• InChIKey: JBLVKACKRISJTA-UHFFFAOYSA-M
• XLogP: 17.00
• TPSA: 290.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.67
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate?

The IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 158867839) is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate.

What is the SMILES notation for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate?

The canonical SMILES for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate is 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)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CCC(C)c1cccc(O)c1.O=S(=O)(N=C([O-])c1cc(I)cc(I)c1I)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate?

The InChIKey is JBLVKACKRISJTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C12H23NO4S.C12H22O2.C10H14O.C8H3F3I3NO3S/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;1-4-12(2,3)11(14)17-8-5-13-6-9-18(15,16)10-7-13;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;9-8(10,11)19(17,18)15-7(16)4-1-3(12)2-5(13)6(4)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-10H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,15,16)/q;+1;;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate?

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 1987.67 g/mol, XLogP of 17.00, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodo-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 158867839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).