4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate

C75H97F6NO13S2 — CID 158982271

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate (PubChem CID 158982271) has the molecular formula C75H97F6NO13S2 and a molecular weight of 1398.72 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 158982271
• Molecular Formula: C75H97F6NO13S2
• Molecular Weight: 1398.72 g/mol
• Exact Mass: 1397.63
• IUPAC Name: 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.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)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C21H28F6O7S.C18H13OS.C14H21NO2.C12H22O2.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;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;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13H;7-10H,6H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
• InChIKey: JPDMMWGPKBSCFB-UHFFFAOYSA-M
• XLogP: 18.64
• TPSA: 204.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.72
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate (CID 158982271) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.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)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is JPDMMWGPKBSCFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28F6O7S.C18H13OS.C14H21NO2.C12H22O2.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;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;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13H;7-10H,6H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1398.72 g/mol, XLogP of 18.64, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158982271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).