2-sulfoethylazanium;2,2,2-trifluoroacetate

C4H8F3NO5S — CID 156904606

IUPAC2-sulfoethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCS(=O)(=O)O
InChIInChI=1S/C2HF3O2.C2H7NO3S/c3-2(4,5)1(6)7;3-1-2-7(4,5)6/h(H,6,7);1-3H2,(H,4,5,6)
InChIKeyCFEPSLHXQIEUOG-UHFFFAOYSA-N
MW239.17 g/mol
LogP-2.59
Rot. Bonds2

About 2-sulfoethylazanium;2,2,2-trifluoroacetate

2-sulfoethylazanium;2,2,2-trifluoroacetate (PubChem CID 156904606) has the molecular formula C4H8F3NO5S and a molecular weight of 239.17 g/mol. Its IUPAC name is 2-sulfoethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-sulfoethylazanium;2,2,2-trifluoroacetate
PubChem CID156904606
Molecular FormulaC4H8F3NO5S
Molecular Weight239.17 g/mol
Exact Mass239.01
IUPAC Name2-sulfoethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCS(=O)(=O)O
InChIInChI=1S/C2HF3O2.C2H7NO3S/c3-2(4,5)1(6)7;3-1-2-7(4,5)6/h(H,6,7);1-3H2,(H,4,5,6)
InChIKeyCFEPSLHXQIEUOG-UHFFFAOYSA-N
XLogP-2.59
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylsulfonyl)ethylamine trifluoroacetate
CID 86700926
Methyl 2-(2,2-difluoroethylsulfamoyl)acetate
CID 141238521
2,2-Difluoroethylsulfonyl 2-aminoacetate
CID 175570365
3-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 28774228
2-(2,2,2-Trifluoroethylsulfamoyl)acetic acid
CID 28774232
2-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226128
3-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226429
2-(3,3,3-Trifluoropropylsulfamoyl)acetic acid
CID 63226430
2-(4,4,4-Trifluorobutylsulfonylamino)acetic acid
CID 83068687
2-(4,4,4-Trifluorobutan-2-ylsulfamoyl)acetic acid
CID 105928912
2-[2-(Trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid
CID 106426992
2-[(3-Amino-2,2-difluoropropyl)sulfamoyl]acetic acid
CID 114383884

Frequently Asked Questions

What is the IUPAC name of 2-sulfoethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-sulfoethylazanium;2,2,2-trifluoroacetate (CID 156904606) is 2-sulfoethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-sulfoethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-sulfoethylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCS(=O)(=O)O.
What is the InChIKey of 2-sulfoethylazanium;2,2,2-trifluoroacetate?
The InChIKey is CFEPSLHXQIEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H7NO3S/c3-2(4,5)1(6)7;3-1-2-7(4,5)6/h(H,6,7);1-3H2,(H,4,5,6).
What are the key properties of 2-sulfoethylazanium;2,2,2-trifluoroacetate?
2-sulfoethylazanium;2,2,2-trifluoroacetate has a molecular weight of 239.17 g/mol, XLogP of -2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfoethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156904606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).