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

C16H23F4NO3S2 — CID 134716422

IUPAC1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C8H17N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-3-6-9-7-4-5-8-9/h1-5H,(H,13,14,15);2-8H2,1H3
InChIKeyYTWYCQGFENTWEZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.97
Rot. Bonds7

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

1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (PubChem CID 134716422) has the molecular formula C16H23F4NO3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.

Molecular Properties

Compound Name1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
PubChem CID134716422
Molecular FormulaC16H23F4NO3S2
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C8H17N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-3-6-9-7-4-5-8-9/h1-5H,(H,13,14,15);2-8H2,1H3
InChIKeyYTWYCQGFENTWEZ-UHFFFAOYSA-N
XLogP2.97
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.97
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-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The IUPAC name of 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (CID 134716422) is 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.
What is the SMILES notation for 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The canonical SMILES for 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is CCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The InChIKey is YTWYCQGFENTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S2.C8H17N/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-3-6-9-7-4-5-8-9/h1-5H,(H,13,14,15);2-8H2,1H3.
What are the key properties of 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate has a molecular weight of 417.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidin-1-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is sourced from PubChem (CID 134716422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).