butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C114H194F4O19S2 — CID 161019014

IUPACbutan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H32O2.C18H15S.C15H24F4O8S.C14H20O4.C14H26O2.C12H16O3.C10H14.12CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;/h12-16H,6-11H2,1-5H3;1-15H;6-9H2,1-5H3,(H,22,23,24);7-11H,4-6H2,1-3H3;11H,6-10H2,1-5H3;5-8,13H,4H2,1-3H3;4-9H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;/p-1
InChIKeyTYCNEHVIMGHYSX-UHFFFAOYSA-M
MW2008.91 g/mol
LogP31.44
Rot. Bonds30

About butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 161019014) has the molecular formula C114H194F4O19S2 and a molecular weight of 2008.91 g/mol. Its IUPAC name is butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID161019014
Molecular FormulaC114H194F4O19S2
Molecular Weight2008.91 g/mol
Exact Mass2007.36
IUPAC Namebutan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H32O2.C18H15S.C15H24F4O8S.C14H20O4.C14H26O2.C12H16O3.C10H14.12CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;/h12-16H,6-11H2,1-5H3;1-15H;6-9H2,1-5H3,(H,22,23,24);7-11H,4-6H2,1-3H3;11H,6-10H2,1-5H3;5-8,13H,4H2,1-3H3;4-9H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;/p-1
InChIKeyTYCNEHVIMGHYSX-UHFFFAOYSA-M
XLogP31.44
TPSA270.76 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.91
LogP ≤ 531.44
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 161019014) is butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is TYCNEHVIMGHYSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O2.C18H15S.C15H24F4O8S.C14H20O4.C14H26O2.C12H16O3.C10H14.12CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(3,4)10(20)27-13(5,11(21)25-7-2)26-9-8-14(16,17)15(18,19)28(22,23)24;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;/h12-16H,6-11H2,1-5H3;1-15H;6-9H2,1-5H3,(H,22,23,24);7-11H,4-6H2,1-3H3;11H,6-10H2,1-5H3;5-8,13H,4H2,1-3H3;4-9H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2008.91 g/mol, XLogP of 31.44, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 161019014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).