4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

C11H20F3NO5S — CID 87059944

IUPAC4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.C2HF3O2/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,6,7)
InChIKeyCWTQOGOHLLEOJT-UHFFFAOYSA-N
MW335.34 g/mol
LogP-1.12
Rot. Bonds5

About 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate

4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 87059944) has the molecular formula C11H20F3NO5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID87059944
Molecular FormulaC11H20F3NO5S
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Name4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.C2HF3O2/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,6,7)
InChIKeyCWTQOGOHLLEOJT-UHFFFAOYSA-N
XLogP-1.12
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 87059944) is 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is C[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is CWTQOGOHLLEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.C2HF3O2/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;3-2(4,5)1(6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,6,7).
What are the key properties of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate?
4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 335.34 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 87059944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).