(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

C15H15F9N2O7S3 — CID 59302262

IUPAC(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(N2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C15H15F9N2O7S3/c16-12(17,13(18,19)34(27,28)25-35(29,30)15(22,23)24)14(20,21)36(31,32)33-11-6-4-10(5-7-11)26-8-2-1-3-9-26/h4-7,25H,1-3,8-9H2
InChIKeyPOQQGIVQXDCQDF-UHFFFAOYSA-N
MW602.48 g/mol
LogP2.98
Rot. Bonds9

About (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 59302262) has the molecular formula C15H15F9N2O7S3 and a molecular weight of 602.48 g/mol. Its IUPAC name is (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Name(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID59302262
Molecular FormulaC15H15F9N2O7S3
Molecular Weight602.48 g/mol
Exact Mass601.99
IUPAC Name(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(N2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C15H15F9N2O7S3/c16-12(17,13(18,19)34(27,28)25-35(29,30)15(22,23)24)14(20,21)36(31,32)33-11-6-4-10(5-7-11)26-8-2-1-3-9-26/h4-7,25H,1-3,8-9H2
InChIKeyPOQQGIVQXDCQDF-UHFFFAOYSA-N
XLogP2.98
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.48
LogP ≤ 52.98
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

[1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59302261
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13062385
1-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 67355802
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 168512748
N-(4-methoxyphenyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47801133
1-(4-methoxyphenyl)piperidine
CID 10130315
2-(azocan-1-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
CID 51127345
1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 167101974

Frequently Asked Questions

What is the IUPAC name of (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (CID 59302262) is (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(N2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is POQQGIVQXDCQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9N2O7S3/c16-12(17,13(18,19)34(27,28)25-35(29,30)15(22,23)24)14(20,21)36(31,32)33-11-6-4-10(5-7-11)26-8-2-1-3-9-26/h4-7,25H,1-3,8-9H2.
What are the key properties of (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 602.48 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 59302262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).