(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate

C11H16F3NO4S — CID 162413627

IUPAC(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16NO.CHF3O3S/c1-11(2,3)9-5-7-10(12-4)8-6-9;2-1(3,4)8(5,6)7/h5-8H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyCTGDXNCSYMKVCY-UHFFFAOYSA-M
MW315.31 g/mol
LogP1.94
Rot. Bonds2

About (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate

(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 162413627) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID162413627
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16NO.CHF3O3S/c1-11(2,3)9-5-7-10(12-4)8-6-9;2-1(3,4)8(5,6)7/h5-8H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyCTGDXNCSYMKVCY-UHFFFAOYSA-M
XLogP1.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate (CID 162413627) is (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate is COc1ccc([N+](C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is CTGDXNCSYMKVCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NO.CHF3O3S/c1-11(2,3)9-5-7-10(12-4)8-6-9;2-1(3,4)8(5,6)7/h5-8H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate?
(4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 315.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 162413627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).