bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate

C131H184F8O22S5 — CID 158255296

IUPACbis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C20H17OS.C19H15S.C18H20O2.C17H26O2.C15H16F6O8S2.C10H16F2O7S.2C10H14O.12CH4/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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-7-17(5,6)16(18)19-13(4)15-10-8-14(9-11-15)12(2)3;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;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;1-13H,14H2;5-10,15H,4,11H2,1-3H3;8-13H,7H2,1-6H3;5-8H,4H2,1-3H3,(H,23,24,25);4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2
InChIKeyGHFBPDMDMVYSRS-UHFFFAOYSA-L
MW2423.21 g/mol
LogP36.41
Rot. Bonds32

About bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate (PubChem CID 158255296) has the molecular formula C131H184F8O22S5 and a molecular weight of 2423.21 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate
PubChem CID158255296
Molecular FormulaC131H184F8O22S5
Molecular Weight2423.21 g/mol
Exact Mass2421.18
IUPAC Namebis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C20H17OS.C19H15S.C18H20O2.C17H26O2.C15H16F6O8S2.C10H16F2O7S.2C10H14O.12CH4/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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-7-17(5,6)16(18)19-13(4)15-10-8-14(9-11-15)12(2)3;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;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;1-13H,14H2;5-10,15H,4,11H2,1-3H3;8-13H,7H2,1-6H3;5-8H,4H2,1-3H3,(H,23,24,25);4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2
InChIKeyGHFBPDMDMVYSRS-UHFFFAOYSA-L
XLogP36.41
TPSA349.96 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002423.21
LogP ≤ 536.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate (CID 158255296) is bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C(C)C)cc1.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is GHFBPDMDMVYSRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17OS.C19H15S.C18H20O2.C17H26O2.C15H16F6O8S2.C10H16F2O7S.2C10H14O.12CH4/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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-7-17(5,6)16(18)19-13(4)15-10-8-14(9-11-15)12(2)3;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;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;1-13H,14H2;5-10,15H,4,11H2,1-3H3;8-13H,7H2,1-6H3;5-8H,4H2,1-3H3,(H,23,24,25);4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2.
What are the key properties of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate?
bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 2423.21 g/mol, XLogP of 36.41, 32 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;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;methane;10-phenyl-9H-thioxanthen-10-ium;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).