bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate

C118H150F11NO24S6 — CID 159158901

IUPACbis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C18H19F9NO9S3.C18H28O2.C18H23OS.C14H20O2.C10H16F2O7S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;-1;;+1;;;;/p-1
InChIKeyKKGAQZVFJOPMCT-UHFFFAOYSA-M
MW2367.86 g/mol
LogP29.56
Rot. Bonds40

About bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate (PubChem CID 159158901) has the molecular formula C118H150F11NO24S6 and a molecular weight of 2367.86 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate
PubChem CID159158901
Molecular FormulaC118H150F11NO24S6
Molecular Weight2367.86 g/mol
Exact Mass2365.87
IUPAC Namebis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C18H19F9NO9S3.C18H28O2.C18H23OS.C14H20O2.C10H16F2O7S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;-1;;+1;;;;/p-1
InChIKeyKKGAQZVFJOPMCT-UHFFFAOYSA-M
XLogP29.56
TPSA384.37 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002367.86
LogP ≤ 529.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate?
The IUPAC name of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate (CID 159158901) is bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate?
The canonical SMILES for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)c1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate?
The InChIKey is KKGAQZVFJOPMCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C18H19F9NO9S3.C18H28O2.C18H23OS.C14H20O2.C10H16F2O7S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-8-18(6,7)16(19)20-13(2)14-9-11-15(12-10-14)17(3,4)5;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;9-13H,8H2,1-7H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;-1;;+1;;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate?
bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate has a molecular weight of 2367.86 g/mol, XLogP of 29.56, 40 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)ethyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-phenylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159158901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).