1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride

C4H7ClF3NO4S — CID 88792540

IUPAC1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
SMILESCC(NC(=O)C(F)(F)F)S(=O)(=O)O.Cl
InChIInChI=1S/C4H6F3NO4S.ClH/c1-2(13(10,11)12)8-3(9)4(5,6)7;/h2H,1H3,(H,8,9)(H,10,11,12);1H
InChIKeyWENWHJUILJKOLA-UHFFFAOYSA-N
MW257.62 g/mol
LogP0.32
Rot. Bonds2

About 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride

1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride (PubChem CID 88792540) has the molecular formula C4H7ClF3NO4S and a molecular weight of 257.62 g/mol. Its IUPAC name is 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
PubChem CID88792540
Molecular FormulaC4H7ClF3NO4S
Molecular Weight257.62 g/mol
Exact Mass256.97
IUPAC Name1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
SMILESCC(NC(=O)C(F)(F)F)S(=O)(=O)O.Cl
InChIInChI=1S/C4H6F3NO4S.ClH/c1-2(13(10,11)12)8-3(9)4(5,6)7;/h2H,1H3,(H,8,9)(H,10,11,12);1H
InChIKeyWENWHJUILJKOLA-UHFFFAOYSA-N
XLogP0.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.62
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The IUPAC name of 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride (CID 88792540) is 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The canonical SMILES for 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride is CC(NC(=O)C(F)(F)F)S(=O)(=O)O.Cl.
What is the InChIKey of 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The InChIKey is WENWHJUILJKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO4S.ClH/c1-2(13(10,11)12)8-3(9)4(5,6)7;/h2H,1H3,(H,8,9)(H,10,11,12);1H.
What are the key properties of 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride has a molecular weight of 257.62 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 88792540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).