bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate

C127H178F12O20S6 — CID 157457918

About bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate (PubChem CID 157457918) has the molecular formula C127H178F12O20S6 and a molecular weight of 2445.18 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
• PubChem CID: 157457918
• Molecular Formula: C127H178F12O20S6
• Molecular Weight: 2445.18 g/mol
• Exact Mass: 2443.10
• IUPAC Name: bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/2C20H17OS.C15H22O2.C14H20O2.2C13H14F6O6S2.2C10H14O.12CH4/c2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h2*1-12,21H,13-14H2;7-10,12H,6H2,1-5H3;6-11H,5H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2
• InChIKey: BTORSGGHARLSOE-UHFFFAOYSA-L
• XLogP: 38.29
• TPSA: 334.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.18
LogP ≤ 5	38.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The IUPAC name of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate (CID 157457918) is bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate.

What is the SMILES notation for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The canonical SMILES for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 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)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The InChIKey is BTORSGGHARLSOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H17OS.C15H22O2.C14H20O2.2C13H14F6O6S2.2C10H14O.12CH4/c2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h2*1-12,21H,13-14H2;7-10,12H,6H2,1-5H3;6-11H,5H2,1-4H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2.

What are the key properties of bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate has a molecular weight of 2445.18 g/mol, XLogP of 38.29, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157457918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).