dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate

C6H12F3NO3S — CID 141351011

IUPACdimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate
SMILESC=CC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4H,1,5H2,2-3H3;(H,5,6,7)
InChIKeyXQIYYNYEKYVTAY-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.63
Rot. Bonds2

About dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate

dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate (PubChem CID 141351011) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate
PubChem CID141351011
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Namedimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate
SMILESC=CC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4H,1,5H2,2-3H3;(H,5,6,7)
InChIKeyXQIYYNYEKYVTAY-UHFFFAOYSA-N
XLogP-0.63
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate (CID 141351011) is dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate is C=CC[NH+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate?
The InChIKey is XQIYYNYEKYVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4H,1,5H2,2-3H3;(H,5,6,7).
What are the key properties of dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate?
dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate has a molecular weight of 235.23 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(prop-2-enyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 141351011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).