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

C4H7ClF3NO4S — CID 88792216

IUPAC2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
SMILESCl.O=C(NCCS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H6F3NO4S.ClH/c5-4(6,7)3(9)8-1-2-13(10,11)12;/h1-2H2,(H,8,9)(H,10,11,12);1H
InChIKeyHHCUNBJAROCUMZ-UHFFFAOYSA-N
MW257.62 g/mol
LogP-0.03
Rot. Bonds3

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

2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride (PubChem CID 88792216) has the molecular formula C4H7ClF3NO4S and a molecular weight of 257.62 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
PubChem CID88792216
Molecular FormulaC4H7ClF3NO4S
Molecular Weight257.62 g/mol
Exact Mass256.97
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
SMILESCl.O=C(NCCS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H6F3NO4S.ClH/c5-4(6,7)3(9)8-1-2-13(10,11)12;/h1-2H2,(H,8,9)(H,10,11,12);1H
InChIKeyHHCUNBJAROCUMZ-UHFFFAOYSA-N
XLogP-0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.62
LogP ≤ 5-0.03
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 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride (CID 88792216) is 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride is Cl.O=C(NCCS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
The InChIKey is HHCUNBJAROCUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO4S.ClH/c5-4(6,7)3(9)8-1-2-13(10,11)12;/h1-2H2,(H,8,9)(H,10,11,12);1H.
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride?
2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride has a molecular weight of 257.62 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 88792216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).