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

C28H38F9NO11S3 — CID 118011337

IUPAC12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)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(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H38F9NO11S3/c1-3-20(2)23(39)47-18-12-10-8-6-4-5-7-9-11-13-19-48-24(40)21-14-16-22(17-15-21)49-52(45,46)27(33,34)25(29,30)26(31,32)50(41,42)38-51(43,44)28(35,36)37/h14-17,20,38H,3-13,18-19H2,1-2H3
InChIKeyPCMIFNHTVCKOED-UHFFFAOYSA-N
MW831.79 g/mol
LogP6.63
Rot. Bonds24

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

12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 118011337) has the molecular formula C28H38F9NO11S3 and a molecular weight of 831.79 g/mol. Its IUPAC name is 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID118011337
Molecular FormulaC28H38F9NO11S3
Molecular Weight831.79 g/mol
Exact Mass831.15
IUPAC Name12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)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(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H38F9NO11S3/c1-3-20(2)23(39)47-18-12-10-8-6-4-5-7-9-11-13-19-48-24(40)21-14-16-22(17-15-21)49-52(45,46)27(33,34)25(29,30)26(31,32)50(41,42)38-51(43,44)28(35,36)37/h14-17,20,38H,3-13,18-19H2,1-2H3
InChIKeyPCMIFNHTVCKOED-UHFFFAOYSA-N
XLogP6.63
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.79
LogP ≤ 56.63
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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Related Compounds

4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118638189
[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363965
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
[4-(5-methylhexan-3-yl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 126552940
(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 140648658
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
CID 122682417
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59302262
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029

Frequently Asked Questions

What is the IUPAC name of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 118011337) is 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)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(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is PCMIFNHTVCKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F9NO11S3/c1-3-20(2)23(39)47-18-12-10-8-6-4-5-7-9-11-13-19-48-24(40)21-14-16-22(17-15-21)49-52(45,46)27(33,34)25(29,30)26(31,32)50(41,42)38-51(43,44)28(35,36)37/h14-17,20,38H,3-13,18-19H2,1-2H3.
What are the key properties of 12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 831.79 g/mol, XLogP of 6.63, 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-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 118011337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).