4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate

C14H19F4NO4S2 — CID 134716394

IUPAC4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESCC[NH+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C6H13NO/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-7-3-5-8-6-4-7/h1-5H,(H,13,14,15);2-6H2,1H3
InChIKeyLJWFNSGZZWELJA-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.43
Rot. Bonds5

About 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate

4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (PubChem CID 134716394) has the molecular formula C14H19F4NO4S2 and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.

Molecular Properties

Compound Name4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
PubChem CID134716394
Molecular FormulaC14H19F4NO4S2
Molecular Weight405.44 g/mol
Exact Mass405.07
IUPAC Name4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
SMILESCC[NH+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C8H6F4O3S2.C6H13NO/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-7-3-5-8-6-4-7/h1-5H,(H,13,14,15);2-6H2,1H3
InChIKeyLJWFNSGZZWELJA-UHFFFAOYSA-N
XLogP1.43
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The IUPAC name of 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate (CID 134716394) is 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate.
What is the SMILES notation for 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The canonical SMILES for 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is CC[NH+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
The InChIKey is LJWFNSGZZWELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S2.C6H13NO/c9-7(10,8(11,12)17(13,14)15)16-6-4-2-1-3-5-6;1-2-7-3-5-8-6-4-7/h1-5H,(H,13,14,15);2-6H2,1H3.
What are the key properties of 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate?
4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate has a molecular weight of 405.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylmorpholin-4-ium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate is sourced from PubChem (CID 134716394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).