1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate

C8H11F6N2O5S2- — CID 59594098

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C8H12F6N2O5S2/c1-15-2-4-16(5-3-15)22(17,18)7(11,12)6(9,10)8(13,14)23(19,20)21/h2-5H2,1H3,(H,19,20,21)/p-1
InChIKeyCZQBFXLWRWVUAU-UHFFFAOYSA-M
MW393.31 g/mol
LogP-0.07
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate (PubChem CID 59594098) has the molecular formula C8H11F6N2O5S2- and a molecular weight of 393.31 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate
PubChem CID59594098
Molecular FormulaC8H11F6N2O5S2-
Molecular Weight393.31 g/mol
Exact Mass393.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C8H12F6N2O5S2/c1-15-2-4-16(5-3-15)22(17,18)7(11,12)6(9,10)8(13,14)23(19,20)21/h2-5H2,1H3,(H,19,20,21)/p-1
InChIKeyCZQBFXLWRWVUAU-UHFFFAOYSA-M
XLogP-0.07
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate (CID 59594098) is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate is CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate?
The InChIKey is CZQBFXLWRWVUAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F6N2O5S2/c1-15-2-4-16(5-3-15)22(17,18)7(11,12)6(9,10)8(13,14)23(19,20)21/h2-5H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate has a molecular weight of 393.31 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropane-1-sulfonate is sourced from PubChem (CID 59594098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).