N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride

C8H12F7N3O6S3 — CID 89349654

IUPACN-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)F)CC1
InChIInChI=1S/C8H12F7N3O6S3/c1-17-2-4-18(5-3-17)26(21,22)8(13,14)6(9,10)7(11,12)25(19,20)16-27(15,23)24/h16H,2-5H2,1H3
InChIKeyLLVIMLSVUFAYDG-UHFFFAOYSA-N
MW475.39 g/mol
LogP-0.48
Rot. Bonds7

About N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride

N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride (PubChem CID 89349654) has the molecular formula C8H12F7N3O6S3 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride.

Molecular Properties

Compound NameN-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride
PubChem CID89349654
Molecular FormulaC8H12F7N3O6S3
Molecular Weight475.39 g/mol
Exact Mass474.98
IUPAC NameN-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)F)CC1
InChIInChI=1S/C8H12F7N3O6S3/c1-17-2-4-18(5-3-17)26(21,22)8(13,14)6(9,10)7(11,12)25(19,20)16-27(15,23)24/h16H,2-5H2,1H3
InChIKeyLLVIMLSVUFAYDG-UHFFFAOYSA-N
XLogP-0.48
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride?
The IUPAC name of N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride (CID 89349654) is N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride.
What is the SMILES notation for N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride?
The canonical SMILES for N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride is CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)F)CC1.
What is the InChIKey of N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride?
The InChIKey is LLVIMLSVUFAYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F7N3O6S3/c1-17-2-4-18(5-3-17)26(21,22)8(13,14)6(9,10)7(11,12)25(19,20)16-27(15,23)24/h16H,2-5H2,1H3.
What are the key properties of N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride?
N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride has a molecular weight of 475.39 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonylsulfamoyl fluoride is sourced from PubChem (CID 89349654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).