12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

C28H41F6NO11S3 — CID 118638216

IUPAC12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C28H41F6NO11S3/c1-4-21(2)24(36)44-19-13-11-9-7-5-6-8-10-12-14-20-45-25(37)22-15-17-23(18-16-22)46-49(42,43)28(33,34)26(29,30)27(31,32)48(40,41)35-47(3,38)39/h15-18,21,35H,4-14,19-20H2,1-3H3
InChIKeyFJLNLJLDLGYNTA-UHFFFAOYSA-N
MW777.82 g/mol
LogP5.74
Rot. Bonds24

About 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 118638216) has the molecular formula C28H41F6NO11S3 and a molecular weight of 777.82 g/mol. Its IUPAC name is 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID118638216
Molecular FormulaC28H41F6NO11S3
Molecular Weight777.82 g/mol
Exact Mass777.17
IUPAC Name12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C28H41F6NO11S3/c1-4-21(2)24(36)44-19-13-11-9-7-5-6-8-10-12-14-20-45-25(37)22-15-17-23(18-16-22)46-49(42,43)28(33,34)26(29,30)27(31,32)48(40,41)35-47(3,38)39/h15-18,21,35H,4-14,19-20H2,1-3H3
InChIKeyFJLNLJLDLGYNTA-UHFFFAOYSA-N
XLogP5.74
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.82
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 118638216) is 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is CCC(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is FJLNLJLDLGYNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F6NO11S3/c1-4-21(2)24(36)44-19-13-11-9-7-5-6-8-10-12-14-20-45-25(37)22-15-17-23(18-16-22)46-49(42,43)28(33,34)26(29,30)27(31,32)48(40,41)35-47(3,38)39/h15-18,21,35H,4-14,19-20H2,1-3H3.
What are the key properties of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 777.82 g/mol, XLogP of 5.74, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 118638216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).