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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

C84H110F6I3NO17S3 — CID 161413299

About 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 161413299) has the molecular formula C84H110F6I3NO17S3 and a molecular weight of 1996.69 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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 161413299
• Molecular Formula: C84H110F6I3NO17S3
• Molecular Weight: 1996.69 g/mol
• Exact Mass: 1995.40
• IUPAC Name: 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CC[NH2+]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)c1cccc(O)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C14H27NO2.C12H22O2.C10H6F3I3O5S.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;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,15H,6-10H2,1-5H3;5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
• InChIKey: VVTHIOYQYAKHTM-UHFFFAOYSA-M
• XLogP: 20.11
• TPSA: 282.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.69
LogP ≤ 5	20.11
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (CID 161413299) is 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is CCC(C)(C)C(=O)OC(C)(C)C1CC[NH2+]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)c1cccc(O)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is VVTHIOYQYAKHTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C14H27NO2.C12H22O2.C10H6F3I3O5S.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;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,15H,6-10H2,1-5H3;5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-8,11H,3H2,1-2H3/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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

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-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 1996.69 g/mol, XLogP of 20.11, 21 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;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 161413299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).