1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine

C7H10F6N3O6S3- — CID 89183587

IUPAC1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine
SMILESO=S([O-])NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C7H11F6N3O6S3/c8-5(9,6(10,11)24(19,20)15-23(17)18)7(12,13)25(21,22)16-3-1-14-2-4-16/h14-15H,1-4H2,(H,17,18)/p-1
InChIKeyPHRDCOIRQCIZGX-UHFFFAOYSA-M
MW442.36 g/mol
LogP-1.24
Rot. Bonds7

About 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine

1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine (PubChem CID 89183587) has the molecular formula C7H10F6N3O6S3- and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine
PubChem CID89183587
Molecular FormulaC7H10F6N3O6S3-
Molecular Weight442.36 g/mol
Exact Mass441.96
IUPAC Name1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine
SMILESO=S([O-])NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C7H11F6N3O6S3/c8-5(9,6(10,11)24(19,20)15-23(17)18)7(12,13)25(21,22)16-3-1-14-2-4-16/h14-15H,1-4H2,(H,17,18)/p-1
InChIKeyPHRDCOIRQCIZGX-UHFFFAOYSA-M
XLogP-1.24
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine?
The IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine (CID 89183587) is 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine.
What is the SMILES notation for 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine?
The canonical SMILES for 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine is O=S([O-])NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine?
The InChIKey is PHRDCOIRQCIZGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11F6N3O6S3/c8-5(9,6(10,11)24(19,20)15-23(17)18)7(12,13)25(21,22)16-3-1-14-2-4-16/h14-15H,1-4H2,(H,17,18)/p-1.
What are the key properties of 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine?
1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine has a molecular weight of 442.36 g/mol, XLogP of -1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,2,3,3-hexafluoro-3-(sulfinatosulfamoyl)propyl]sulfonylpiperazine is sourced from PubChem (CID 89183587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).