4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

C10H20F3NO6S2 — CID 87059974

IUPAC4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyZBGOXRHULIPOPA-UHFFFAOYSA-N
MW371.40 g/mol
LogP-0.37
Rot. Bonds5

About 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 87059974) has the molecular formula C10H20F3NO6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID87059974
Molecular FormulaC10H20F3NO6S2
Molecular Weight371.40 g/mol
Exact Mass371.07
IUPAC Name4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyZBGOXRHULIPOPA-UHFFFAOYSA-N
XLogP-0.37
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (CID 87059974) is 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is C[NH+]1CCC(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is ZBGOXRHULIPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.CHF3O3S/c1-10-6-5-9(8-10)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h9H,2-8H2,1H3,(H,11,12,13);(H,5,6,7).
What are the key properties of 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 371.40 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 87059974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).