phenylazanium;trifluoromethanesulfonate

C7H8F3NO3S — CID 87373195

IUPACphenylazanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]c1ccccc1
InChIInChI=1S/C6H7N.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H,7H2;(H,5,6,7)
InChIKeyAWOBAJUUBWTNQC-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.61
Rot. Bonds

About phenylazanium;trifluoromethanesulfonate

phenylazanium;trifluoromethanesulfonate (PubChem CID 87373195) has the molecular formula C7H8F3NO3S and a molecular weight of 243.21 g/mol. Its IUPAC name is phenylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenylazanium;trifluoromethanesulfonate
PubChem CID87373195
Molecular FormulaC7H8F3NO3S
Molecular Weight243.21 g/mol
Exact Mass243.02
IUPAC Namephenylazanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]c1ccccc1
InChIInChI=1S/C6H7N.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H,7H2;(H,5,6,7)
InChIKeyAWOBAJUUBWTNQC-UHFFFAOYSA-N
XLogP0.61
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylazanium;trifluoromethanesulfonate?
The IUPAC name of phenylazanium;trifluoromethanesulfonate (CID 87373195) is phenylazanium;trifluoromethanesulfonate.
What is the SMILES notation for phenylazanium;trifluoromethanesulfonate?
The canonical SMILES for phenylazanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[NH3+]c1ccccc1.
What is the InChIKey of phenylazanium;trifluoromethanesulfonate?
The InChIKey is AWOBAJUUBWTNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H,7H2;(H,5,6,7).
What are the key properties of phenylazanium;trifluoromethanesulfonate?
phenylazanium;trifluoromethanesulfonate has a molecular weight of 243.21 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 87373195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).