bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C123H154F5O20S3- — CID 158279168

IUPACbis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H31F3O2.C22H32O2.C19H17OS.C14H14.C13H18O5.C11H14O3.2C10H14O.CH2F2O5S2/c1-3-15(2)19-4-6-20(7-5-19)28-21(27-14-23(24,25)26)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1(3,9(4)5)10(6,7)8/h4-7,15-18,21H,3,8-14H2,1-2H3;5-8,15-18,21H,4,9-14H2,1-3H3;2-15H,1H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;(H,4,5)(H,6,7,8)/q;;+1;;;;;;/p-2
InChIKeyWTRJBOSZLOXVER-UHFFFAOYSA-L
MW2143.76 g/mol
LogP29.48
Rot. Bonds29

About bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158279168) has the molecular formula C123H154F5O20S3- and a molecular weight of 2143.76 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID158279168
Molecular FormulaC123H154F5O20S3-
Molecular Weight2143.76 g/mol
Exact Mass2142.01
IUPAC Namebis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H31F3O2.C22H32O2.C19H17OS.C14H14.C13H18O5.C11H14O3.2C10H14O.CH2F2O5S2/c1-3-15(2)19-4-6-20(7-5-19)28-21(27-14-23(24,25)26)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1(3,9(4)5)10(6,7)8/h4-7,15-18,21H,3,8-14H2,1-2H3;5-8,15-18,21H,4,9-14H2,1-3H3;2-15H,1H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;(H,4,5)(H,6,7,8)/q;;+1;;;;;;/p-2
InChIKeyWTRJBOSZLOXVER-UHFFFAOYSA-L
XLogP29.48
TPSA292.30 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.76
LogP ≤ 529.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158279168) is bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OCC(F)(F)F)C23CC4CC(CC(C4)C2)C3)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S([O-])C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is WTRJBOSZLOXVER-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H31F3O2.C22H32O2.C19H17OS.C14H14.C13H18O5.C11H14O3.2C10H14O.CH2F2O5S2/c1-3-15(2)19-4-6-20(7-5-19)28-21(27-14-23(24,25)26)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1(3,9(4)5)10(6,7)8/h4-7,15-18,21H,3,8-14H2,1-2H3;5-8,15-18,21H,4,9-14H2,1-3H3;2-15H,1H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;(H,4,5)(H,6,7,8)/q;;+1;;;;;;/p-2.
What are the key properties of bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 2143.76 g/mol, XLogP of 29.48, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]adamantane;difluoro(sulfinato)methanesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2-methylbutanoate;(4-methoxyphenyl)-diphenylsulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).