[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

C16H16F9NO8S3 — CID 58363965

IUPAC[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)C(=O)Cc1ccc(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/C16H16F9NO8S3/c1-3-9(2)12(27)8-10-4-6-11(7-5-10)34-37(32,33)15(21,22)13(17,18)14(19,20)35(28,29)26-36(30,31)16(23,24)25/h4-7,9,26H,3,8H2,1-2H3
InChIKeyUZEQCRJDMYQWAJ-UHFFFAOYSA-N
MW617.49 g/mol
LogP3.14
Rot. Bonds12

About [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 58363965) has the molecular formula C16H16F9NO8S3 and a molecular weight of 617.49 g/mol. Its IUPAC name is [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Name[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID58363965
Molecular FormulaC16H16F9NO8S3
Molecular Weight617.49 g/mol
Exact Mass616.99
IUPAC Name[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCC(C)C(=O)Cc1ccc(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/C16H16F9NO8S3/c1-3-9(2)12(27)8-10-4-6-11(7-5-10)34-37(32,33)15(21,22)13(17,18)14(19,20)35(28,29)26-36(30,31)16(23,24)25/h4-7,9,26H,3,8H2,1-2H3
InChIKeyUZEQCRJDMYQWAJ-UHFFFAOYSA-N
XLogP3.14
TPSA140.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118011337
[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
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
methyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 88543033
4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118638189
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59302262
[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
CID 122682417
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363951

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (CID 58363965) is [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is CCC(C)C(=O)Cc1ccc(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 [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is UZEQCRJDMYQWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F9NO8S3/c1-3-9(2)12(27)8-10-4-6-11(7-5-10)34-37(32,33)15(21,22)13(17,18)14(19,20)35(28,29)26-36(30,31)16(23,24)25/h4-7,9,26H,3,8H2,1-2H3.
What are the key properties of [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 617.49 g/mol, XLogP of 3.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 58363965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).