(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide

C8H9F9N3O6S3- — CID 59465083

IUPAC(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F9N3O6S3/c9-5(10,7(13,14)29(25,26)20-3-1-18-2-4-20)6(11,12)27(21,22)19-28(23,24)8(15,16)17/h18H,1-4H2/q-1
InChIKeyQDYMFBCLNQISSZ-UHFFFAOYSA-N
MW510.36 g/mol
LogP0.60
Rot. Bonds7

About (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide

(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 59465083) has the molecular formula C8H9F9N3O6S3- and a molecular weight of 510.36 g/mol. Its IUPAC name is (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID59465083
Molecular FormulaC8H9F9N3O6S3-
Molecular Weight510.36 g/mol
Exact Mass509.95
IUPAC Name(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F9N3O6S3/c9-5(10,7(13,14)29(25,26)20-3-1-18-2-4-20)6(11,12)27(21,22)19-28(23,24)8(15,16)17/h18H,1-4H2/q-1
InChIKeyQDYMFBCLNQISSZ-UHFFFAOYSA-N
XLogP0.60
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 50.60
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 (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide (CID 59465083) is (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F.
What is the InChIKey of (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is QDYMFBCLNQISSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9N3O6S3/c9-5(10,7(13,14)29(25,26)20-3-1-18-2-4-20)6(11,12)27(21,22)19-28(23,24)8(15,16)17/h18H,1-4H2/q-1.
What are the key properties of (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide?
(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 510.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 59465083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).