butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

C103H144F6O19S4 — CID 157409552

IUPACbutan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
SMILESCCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C20H30O3.C16H21F3O6S.C16H24O3.2C10H14O.C10H14.C9H15F3O5S.2C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-3-11(2)12-4-6-13(7-5-12)25-10-15(20)24-9-8-14(17)16(18,19)26(21,22)23;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23);7-10,12H,6,11H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H
InChIKeyBOCPKCIETLKRMA-UHFFFAOYSA-N
MW1928.52 g/mol
LogP24.71
Rot. Bonds35

About butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (PubChem CID 157409552) has the molecular formula C103H144F6O19S4 and a molecular weight of 1928.52 g/mol. Its IUPAC name is butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

Molecular Properties

Compound Namebutan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
PubChem CID157409552
Molecular FormulaC103H144F6O19S4
Molecular Weight1928.52 g/mol
Exact Mass1926.91
IUPAC Namebutan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
SMILESCCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C20H30O3.C16H21F3O6S.C16H24O3.2C10H14O.C10H14.C9H15F3O5S.2C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-3-11(2)12-4-6-13(7-5-12)25-10-15(20)24-9-8-14(17)16(18,19)26(21,22)23;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23);7-10,12H,6,11H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H
InChIKeyBOCPKCIETLKRMA-UHFFFAOYSA-N
XLogP24.71
TPSA287.75 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.52
LogP ≤ 524.71
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate with MolForge

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Related Compounds

[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
5-[2-[4-[3,5-Bis(4-hydroxyphenyl)phenyl]phenoxy]acetyl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 57954164
2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 57954179
1,1,2,2-Tetrafluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonic acid
CID 57954200
1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413281
(2-Methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate
CID 87413284
1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413286
2-Cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
CID 87413287
Tert-butyl 2-[4-[3-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]-5-(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 87413288
1,1,2,2,3,3-Hexafluoro-3-[4-[3-(4-hydroxyphenyl)-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413289
2,2-Difluoro-5-[2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetyl]oxypentane-1-sulfonic acid
CID 89530290
5-[2-[4-[3,5-Bis(4-hydroxyphenyl)phenyl]phenoxy]acetyl]oxy-2,2-difluoropentane-1-sulfonic acid
CID 89530296

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The IUPAC name of butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (CID 157409552) is butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.
What is the SMILES notation for butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The canonical SMILES for butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is CCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The InChIKey is BOCPKCIETLKRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C16H21F3O6S.C16H24O3.2C10H14O.C10H14.C9H15F3O5S.2C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-3-11(2)12-4-6-13(7-5-12)25-10-15(20)24-9-8-14(17)16(18,19)26(21,22)23;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23);7-10,12H,6,11H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H.
What are the key properties of butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate has a molecular weight of 1928.52 g/mol, XLogP of 24.71, 35 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is sourced from PubChem (CID 157409552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).