trifluoromethanesulfonate;trimethyl(phenyl)azanium

C10H14F3NO3S — CID 118693686

IUPACtrifluoromethanesulfonate;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H14N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyREIQMNHINXXPQU-UHFFFAOYSA-M
MW285.29 g/mol
LogP1.93
Rot. Bonds1

About trifluoromethanesulfonate;trimethyl(phenyl)azanium

trifluoromethanesulfonate;trimethyl(phenyl)azanium (PubChem CID 118693686) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl(phenyl)azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl(phenyl)azanium
PubChem CID118693686
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Nametrifluoromethanesulfonate;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H14N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyREIQMNHINXXPQU-UHFFFAOYSA-M
XLogP1.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 trifluoromethanesulfonate;trimethyl(phenyl)azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl(phenyl)azanium (CID 118693686) is trifluoromethanesulfonate;trimethyl(phenyl)azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl(phenyl)azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl(phenyl)azanium is C[N+](C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl(phenyl)azanium?
The InChIKey is REIQMNHINXXPQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl(phenyl)azanium?
trifluoromethanesulfonate;trimethyl(phenyl)azanium has a molecular weight of 285.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl(phenyl)azanium is sourced from PubChem (CID 118693686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).