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

C20H25F6NO11S3 — CID 118638189

IUPAC4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C20H25F6NO11S3/c1-4-13(2)16(28)36-11-5-6-12-37-17(29)14-7-9-15(10-8-14)38-41(34,35)20(25,26)18(21,22)19(23,24)40(32,33)27-39(3,30)31/h7-10,13,27H,4-6,11-12H2,1-3H3
InChIKeyDBHAQLUELIHWAF-UHFFFAOYSA-N
MW665.61 g/mol
LogP2.62
Rot. Bonds16

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

4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 118638189) has the molecular formula C20H25F6NO11S3 and a molecular weight of 665.61 g/mol. Its IUPAC name is 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID118638189
Molecular FormulaC20H25F6NO11S3
Molecular Weight665.61 g/mol
Exact Mass665.05
IUPAC Name4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C20H25F6NO11S3/c1-4-13(2)16(28)36-11-5-6-12-37-17(29)14-7-9-15(10-8-14)38-41(34,35)20(25,26)18(21,22)19(23,24)40(32,33)27-39(3,30)31/h7-10,13,27H,4-6,11-12H2,1-3H3
InChIKeyDBHAQLUELIHWAF-UHFFFAOYSA-N
XLogP2.62
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 52.62
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

12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118011337
[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
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
[4-(5-methylhexan-3-yl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 126552940
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 140648658
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 118638189) is 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is CCC(C)C(=O)OCCCCOC(=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 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is DBHAQLUELIHWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6NO11S3/c1-4-13(2)16(28)36-11-5-6-12-37-17(29)14-7-9-15(10-8-14)38-41(34,35)20(25,26)18(21,22)19(23,24)40(32,33)27-39(3,30)31/h7-10,13,27H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 665.61 g/mol, XLogP of 2.62, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 118638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).