2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

C45H53F15N2O22S7 — CID 90815543

About 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 90815543) has the molecular formula C45H53F15N2O22S7 and a molecular weight of 1483.35 g/mol. Its IUPAC name is 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

• Compound Name: 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
• PubChem CID: 90815543
• Molecular Formula: C45H53F15N2O22S7
• Molecular Weight: 1483.35 g/mol
• Exact Mass: 1482.09
• IUPAC Name: 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)CCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1.C=CC(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H32F9NO11S3.C19H21F6NO11S4/c1-2-21(37)45-17-11-9-7-5-3-4-6-8-10-12-18-46-22(38)19-13-15-20(16-14-19)47-50(43,44)25(31,32)23(27,28)24(29,30)48(39,40)36-49(41,42)26(33,34)35;1-12(2)16(28)36-10-9-35-15(27)8-11-38-14-6-4-13(5-7-14)37-41(33,34)19(24,25)17(20,21)18(22,23)40(31,32)26-39(3,29)30/h2,13-16,36H,1,3-12,17-18H2;4-7,26H,1,8-11H2,2-3H3
• InChIKey: BRADAUIZHKAVRH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 352.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.35
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?

The IUPAC name of 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 90815543) is 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

What is the SMILES notation for 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?

The canonical SMILES for 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is C=C(C)C(=O)OCCOC(=O)CCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1.C=CC(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.

What is the InChIKey of 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?

The InChIKey is BRADAUIZHKAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9NO11S3.C19H21F6NO11S4/c1-2-21(37)45-17-11-9-7-5-3-4-6-8-10-12-18-46-22(38)19-13-15-20(16-14-19)47-50(43,44)25(31,32)23(27,28)24(29,30)48(39,40)36-49(41,42)26(33,34)35;1-12(2)16(28)36-10-9-35-15(27)8-11-38-14-6-4-13(5-7-14)37-41(33,34)19(24,25)17(20,21)18(22,23)40(31,32)26-39(3,29)30/h2,13-16,36H,1,3-12,17-18H2;4-7,26H,1,8-11H2,2-3H3.

What are the key properties of 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?

2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 1483.35 g/mol, XLogP of 8.01, 39 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxyphenyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate;12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 90815543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).