3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid

C8H17F3N2O6S2 — CID 175439277

IUPAC3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1CCNCC1
InChIInChI=1S/C7H16N2O3S.CHF3O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9;2-1(3,4)8(5,6)7/h8H,1-7H2,(H,10,11,12);(H,5,6,7)
InChIKeyWHVNIJHNIAAGQY-UHFFFAOYSA-N
MW358.36 g/mol
LogP-0.44
Rot. Bonds4

About 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid

3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175439277) has the molecular formula C8H17F3N2O6S2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175439277
Molecular FormulaC8H17F3N2O6S2
Molecular Weight358.36 g/mol
Exact Mass358.05
IUPAC Name3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1CCNCC1
InChIInChI=1S/C7H16N2O3S.CHF3O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9;2-1(3,4)8(5,6)7/h8H,1-7H2,(H,10,11,12);(H,5,6,7)
InChIKeyWHVNIJHNIAAGQY-UHFFFAOYSA-N
XLogP-0.44
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175439277) is 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is WHVNIJHNIAAGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S.CHF3O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9;2-1(3,4)8(5,6)7/h8H,1-7H2,(H,10,11,12);(H,5,6,7).
What are the key properties of 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 358.36 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175439277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).