3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C122H177F3O19S2 — CID 158881091

IUPAC3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.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)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H26O3.C18H13S.2C12H22O2.C11H22O2.C11H16O.2C10H14O/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;1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);8-11H,5-7,12-13H2,1-4H3;1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyJDANDJKDXSRKHK-UHFFFAOYSA-M
MW2068.87 g/mol
LogP32.44
Rot. Bonds29

About 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158881091) has the molecular formula C122H177F3O19S2 and a molecular weight of 2068.87 g/mol. Its IUPAC name is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID158881091
Molecular FormulaC122H177F3O19S2
Molecular Weight2068.87 g/mol
Exact Mass2067.23
IUPAC Name3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.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)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H26O3.C18H13S.2C12H22O2.C11H22O2.C11H16O.2C10H14O/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;1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);8-11H,5-7,12-13H2,1-4H3;1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyJDANDJKDXSRKHK-UHFFFAOYSA-M
XLogP32.44
TPSA284.92 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.87
LogP ≤ 532.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Related Compounds

4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157086836
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 157097901
Bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 157135855
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
Bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);3-ethyl-3-methyloxolan-2-one;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157183376
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157275650
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157287568
2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
1-Butan-2-yl-3,5-diiodo-2-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313232
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(3,4-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313642
Tris(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157482216

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158881091) is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.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)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is JDANDJKDXSRKHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H26O3.C18H13S.2C12H22O2.C11H22O2.C11H16O.2C10H14O/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;1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);8-11H,5-7,12-13H2,1-4H3;1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1.
What are the key properties of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2068.87 g/mol, XLogP of 32.44, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158881091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).