4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate

C82H101F6NO12S2 — CID 161216889

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccncc2)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+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C21H28F6O7S.C18H13S.C17H24O2.C16H23NO2.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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-15(2,3)14(18)19-16(9-5-6-10-16)13-7-11-17-12-8-13;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-8,11-12H,4-6,9-10H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyUWZHXPQYSFDYCG-UHFFFAOYSA-M
MW1470.83 g/mol
LogP21.16
Rot. Bonds18

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 161216889) has the molecular formula C82H101F6NO12S2 and a molecular weight of 1470.83 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID161216889
Molecular FormulaC82H101F6NO12S2
Molecular Weight1470.83 g/mol
Exact Mass1469.67
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccncc2)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+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C21H28F6O7S.C18H13S.C17H24O2.C16H23NO2.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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-15(2,3)14(18)19-16(9-5-6-10-16)13-7-11-17-12-8-13;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-8,11-12H,4-6,9-10H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyUWZHXPQYSFDYCG-UHFFFAOYSA-M
XLogP21.16
TPSA195.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.83
LogP ≤ 521.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-(4-Butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157071376
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157165894
4-Butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157400389
4-Butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157443490
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 158179180
4-Butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158494751
1-Butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158699252
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
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 159807127
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 160207669
4-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-pyridin-3-ylpropan-2-yl 2,2-dimethylbutanoate
CID 162098246
4-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-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 162263865

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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate (CID 161216889) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccncc2)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+]2c3ccccc3c3ccccc32)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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is UWZHXPQYSFDYCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28F6O7S.C18H13S.C17H24O2.C16H23NO2.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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-15(2,3)14(18)19-16(9-5-6-10-16)13-7-11-17-12-8-13;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-8,11-12H,4-6,9-10H2,1-3H3;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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1470.83 g/mol, XLogP of 21.16, 18 rotatable bonds, 1 hydrogen bond donors, and 13 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-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161216889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).