cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate

C5H9F3N2O3S — CID 160753821

IUPACcyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[NH+](CC#N)C(F)(F)F
InChIInChI=1S/C4H5F3N2.CH4O3S/c1-9(3-2-8)4(5,6)7;1-5(2,3)4/h3H2,1H3;1H3,(H,2,3,4)
InChIKeyZRPCRNTYQJWPBK-UHFFFAOYSA-N
MW234.20 g/mol
LogP-1.29
Rot. Bonds1

About cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate

cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate (PubChem CID 160753821) has the molecular formula C5H9F3N2O3S and a molecular weight of 234.20 g/mol. Its IUPAC name is cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate.

Molecular Properties

Compound Namecyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate
PubChem CID160753821
Molecular FormulaC5H9F3N2O3S
Molecular Weight234.20 g/mol
Exact Mass234.03
IUPAC Namecyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[NH+](CC#N)C(F)(F)F
InChIInChI=1S/C4H5F3N2.CH4O3S/c1-9(3-2-8)4(5,6)7;1-5(2,3)4/h3H2,1H3;1H3,(H,2,3,4)
InChIKeyZRPCRNTYQJWPBK-UHFFFAOYSA-N
XLogP-1.29
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate?
The IUPAC name of cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate (CID 160753821) is cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate.
What is the SMILES notation for cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate?
The canonical SMILES for cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate is CS(=O)(=O)[O-].C[NH+](CC#N)C(F)(F)F.
What is the InChIKey of cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate?
The InChIKey is ZRPCRNTYQJWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2.CH4O3S/c1-9(3-2-8)4(5,6)7;1-5(2,3)4/h3H2,1H3;1H3,(H,2,3,4).
What are the key properties of cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate?
cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate has a molecular weight of 234.20 g/mol, XLogP of -1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-methyl-(trifluoromethyl)azanium;methanesulfonate is sourced from PubChem (CID 160753821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).