benzaldehyde;methanamine;trifluoromethanesulfonic acid

C9H12F3NO4S — CID 162622318

IUPACbenzaldehyde;methanamine;trifluoromethanesulfonic acid
SMILESCN.O=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H6O.CHF3O3S.CH5N/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2/h1-6H;(H,5,6,7);2H2,1H3
InChIKeyWXKNLTMYHYDOPL-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.47
Rot. Bonds1

About benzaldehyde;methanamine;trifluoromethanesulfonic acid

benzaldehyde;methanamine;trifluoromethanesulfonic acid (PubChem CID 162622318) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is benzaldehyde;methanamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzaldehyde;methanamine;trifluoromethanesulfonic acid
PubChem CID162622318
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Namebenzaldehyde;methanamine;trifluoromethanesulfonic acid
SMILESCN.O=Cc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H6O.CHF3O3S.CH5N/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2/h1-6H;(H,5,6,7);2H2,1H3
InChIKeyWXKNLTMYHYDOPL-UHFFFAOYSA-N
XLogP1.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 benzaldehyde;methanamine;trifluoromethanesulfonic acid?
The IUPAC name of benzaldehyde;methanamine;trifluoromethanesulfonic acid (CID 162622318) is benzaldehyde;methanamine;trifluoromethanesulfonic acid.
What is the SMILES notation for benzaldehyde;methanamine;trifluoromethanesulfonic acid?
The canonical SMILES for benzaldehyde;methanamine;trifluoromethanesulfonic acid is CN.O=Cc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of benzaldehyde;methanamine;trifluoromethanesulfonic acid?
The InChIKey is WXKNLTMYHYDOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.CHF3O3S.CH5N/c8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2/h1-6H;(H,5,6,7);2H2,1H3.
What are the key properties of benzaldehyde;methanamine;trifluoromethanesulfonic acid?
benzaldehyde;methanamine;trifluoromethanesulfonic acid has a molecular weight of 287.26 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;methanamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).