1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate

C13H17F4NO3S2 — CID 134716349

IUPAC1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C5H11N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-6-4-2-3-5-6/h1-5H,(H,13,14,15);2-5H2,1H3
InChIKeyFTTKLSKFVVRKOE-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.80
Rot. Bonds4

About 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate

1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (PubChem CID 134716349) has the molecular formula C13H17F4NO3S2 and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
PubChem CID134716349
Molecular FormulaC13H17F4NO3S2
Molecular Weight375.41 g/mol
Exact Mass375.06
IUPAC Name1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C5H11N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-6-4-2-3-5-6/h1-5H,(H,13,14,15);2-5H2,1H3
InChIKeyFTTKLSKFVVRKOE-UHFFFAOYSA-N
XLogP1.80
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The IUPAC name of 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (CID 134716349) is 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.
What is the SMILES notation for 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The canonical SMILES for 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is C[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The InChIKey is FTTKLSKFVVRKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S2.C5H11N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-6-4-2-3-5-6/h1-5H,(H,13,14,15);2-5H2,1H3.
What are the key properties of 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate has a molecular weight of 375.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is sourced from PubChem (CID 134716349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).