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

C118H162F12O20S6 — CID 158542783

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

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate (PubChem CID 158542783) has the molecular formula C118H162F12O20S6 and a molecular weight of 2320.95 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate
• PubChem CID: 158542783
• Molecular Formula: C118H162F12O20S6
• Molecular Weight: 2320.95 g/mol
• Exact Mass: 2318.98
• IUPAC Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)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.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C21H21O2S.C20H17OS.C18H20O2.2C13H14F6O6S2.C13H24O2.C10H14O.10CH4/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;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;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;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;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h4-15H,1-3H3;1-12,21H,13-14H2;5-13H,4H2,1-3H3;2*4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;4-8,11H,3H2,1-2H3;10*1H4/q2*+1;;;;;;;;;;;;;;;/p-2
• InChIKey: HOSRKIKSEKYUCV-UHFFFAOYSA-L
• XLogP: 34.57
• TPSA: 312.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.95
LogP ≤ 5	34.57
H-Bond Donors ≤ 5	2
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': 'phenol_ester', '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(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate?

The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate (CID 158542783) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate.

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

The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)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.CCC1(OC(=O)C(C)(C)CC)CCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

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

The InChIKey is HOSRKIKSEKYUCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21O2S.C20H17OS.C18H20O2.2C13H14F6O6S2.C13H24O2.C10H14O.10CH4/c1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;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;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;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;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h4-15H,1-3H3;1-12,21H,13-14H2;5-13H,4H2,1-3H3;2*4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;4-8,11H,3H2,1-2H3;10*1H4/q2*+1;;;;;;;;;;;;;;;/p-2.

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

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate has a molecular weight of 2320.95 g/mol, XLogP of 34.57, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(4-phenylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158542783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).