methylazanium;trifluoromethanesulfonate

C2H6F3NO3S — CID 15820536

IUPACmethylazanium;trifluoromethanesulfonate
SMILESC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/CHF3O3S.CH5N/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H2,1H3
InChIKeyRUTIKEWYNIQCRX-UHFFFAOYSA-N
MW181.13 g/mol
LogP-1.09
Rot. Bonds

About methylazanium;trifluoromethanesulfonate

methylazanium;trifluoromethanesulfonate (PubChem CID 15820536) has the molecular formula C2H6F3NO3S and a molecular weight of 181.13 g/mol. Its IUPAC name is methylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethylazanium;trifluoromethanesulfonate
PubChem CID15820536
Molecular FormulaC2H6F3NO3S
Molecular Weight181.13 g/mol
Exact Mass181.00
IUPAC Namemethylazanium;trifluoromethanesulfonate
SMILESC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/CHF3O3S.CH5N/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H2,1H3
InChIKeyRUTIKEWYNIQCRX-UHFFFAOYSA-N
XLogP-1.09
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 5-1.09
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 methylazanium;trifluoromethanesulfonate?
The IUPAC name of methylazanium;trifluoromethanesulfonate (CID 15820536) is methylazanium;trifluoromethanesulfonate.
What is the SMILES notation for methylazanium;trifluoromethanesulfonate?
The canonical SMILES for methylazanium;trifluoromethanesulfonate is C[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methylazanium;trifluoromethanesulfonate?
The InChIKey is RUTIKEWYNIQCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/CHF3O3S.CH5N/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H2,1H3.
What are the key properties of methylazanium;trifluoromethanesulfonate?
methylazanium;trifluoromethanesulfonate has a molecular weight of 181.13 g/mol, XLogP of -1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 15820536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).