dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate

C86H100Cs2F4O19S4 — CID 157273654

About dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate

dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate (PubChem CID 157273654) has the molecular formula C86H100Cs2F4O19S4 and a molecular weight of 1907.80 g/mol. Its IUPAC name is dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate.

Molecular Properties

• Compound Name: dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate
• PubChem CID: 157273654
• Molecular Formula: C86H100Cs2F4O19S4
• Molecular Weight: 1907.80 g/mol
• Exact Mass: 1906.38
• IUPAC Name: dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate
• SMILES: CC(=O)c1ccc(F)cc1.CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.CCOC(=O)C(C)(C)Cc1ccc(S)cc1.CCOC(=O)C(C)(C)Cc1ccc(Sc2ccc(C(C)=O)cc2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C22H25F3O5S.C21H24O5S.C21H24O3S.C13H18O2S.C8H7FO.CH2O3.2Cs.H/c1-5-30-19(26)20(2,3)14-15-6-10-17(11-7-15)31(28,29)18-12-8-16(9-13-18)21(4,27)22(23,24)25;1-5-26-20(23)21(3,4)14-16-6-10-18(11-7-16)27(24,25)19-12-8-17(9-13-19)15(2)22;1-5-24-20(23)21(3,4)14-16-6-10-18(11-7-16)25-19-12-8-17(9-13-19)15(2)22;1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10;1-6(10)7-2-4-8(9)5-3-7;2-1-4-3;;;/h6-13,27H,5,14H2,1-4H3;6-13H,5,14H2,1-4H3;6-13H,5,14H2,1-4H3;5-8,16H,4,9H2,1-3H3;2-5H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: CQYGFFNPNFEARL-UHFFFAOYSA-M
• XLogP: 11.14
• TPSA: 294.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.80
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate?

The IUPAC name of dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate (CID 157273654) is dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate.

What is the SMILES notation for dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate?

The canonical SMILES for dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate is CC(=O)c1ccc(F)cc1.CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.CCOC(=O)C(C)(C)Cc1ccc(S)cc1.CCOC(=O)C(C)(C)Cc1ccc(Sc2ccc(C(C)=O)cc2)cc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate?

The InChIKey is CQYGFFNPNFEARL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25F3O5S.C21H24O5S.C21H24O3S.C13H18O2S.C8H7FO.CH2O3.2Cs.H/c1-5-30-19(26)20(2,3)14-15-6-10-17(11-7-15)31(28,29)18-12-8-16(9-13-18)21(4,27)22(23,24)25;1-5-26-20(23)21(3,4)14-16-6-10-18(11-7-16)27(24,25)19-12-8-17(9-13-19)15(2)22;1-5-24-20(23)21(3,4)14-16-6-10-18(11-7-16)25-19-12-8-17(9-13-19)15(2)22;1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10;1-6(10)7-2-4-8(9)5-3-7;2-1-4-3;;;/h6-13,27H,5,14H2,1-4H3;6-13H,5,14H2,1-4H3;6-13H,5,14H2,1-4H3;5-8,16H,4,9H2,1-3H3;2-5H,1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate?

dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate has a molecular weight of 1907.80 g/mol, XLogP of 11.14, 27 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate;ethyl 3-[4-(4-acetylphenyl)sulfonylphenyl]-2,2-dimethylpropanoate;ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate;ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate;1-(4-fluorophenyl)ethanone;hydride;oxido formate is sourced from PubChem (CID 157273654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).