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

C8H17F3N2O6S2 — CID 175439279

IUPAC1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCC(N1CCNCC1)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H16N2O3S.CHF3O3S/c1-2-7(13(10,11)12)9-5-3-8-4-6-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyMCHJHKTYCOTLKR-UHFFFAOYSA-N
MW358.36 g/mol
LogP-0.09
Rot. Bonds3

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

1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175439279) has the molecular formula C8H17F3N2O6S2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175439279
Molecular FormulaC8H17F3N2O6S2
Molecular Weight358.36 g/mol
Exact Mass358.05
IUPAC Name1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCC(N1CCNCC1)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H16N2O3S.CHF3O3S/c1-2-7(13(10,11)12)9-5-3-8-4-6-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyMCHJHKTYCOTLKR-UHFFFAOYSA-N
XLogP-0.09
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.09
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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Related Compounds

1-piperazin-1-ylpentane-1-sulfonic acid
CID 139490607
3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
CID 175177937
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propane-1-sulfonamide;hydrochloride
CID 120778775
2-hydroxy-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812954
1-(1-fluoropropyl)piperazine
CID 91569783
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810714
1-piperazin-1-ylethanol;propane-1-sulfonic acid
CID 22495055
2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide
CID 120778630
3-piperazin-1-ylpentan-2-one
CID 68969032
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
ethanesulfonic acid;1-ethylpiperazine
CID 18427549

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175439279) is 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is CCC(N1CCNCC1)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is MCHJHKTYCOTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S.CHF3O3S/c1-2-7(13(10,11)12)9-5-3-8-4-6-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11,12);(H,5,6,7).
What are the key properties of 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 358.36 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175439279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).