(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate

C12H16F3NO7S2 — CID 50991169

IUPAC(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)17(4,15)16;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)
InChIKeyVECPVQPYZNCUCV-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.04
Rot. Bonds3

About (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate

(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 50991169) has the molecular formula C12H16F3NO7S2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID50991169
Molecular FormulaC12H16F3NO7S2
Molecular Weight407.39 g/mol
Exact Mass407.03
IUPAC Name(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)17(4,15)16;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)
InChIKeyVECPVQPYZNCUCV-UHFFFAOYSA-N
XLogP1.04
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate (CID 50991169) is (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)c1ccc(C(=O)O)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is VECPVQPYZNCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)17(4,15)16;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7).
What are the key properties of (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate?
(4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 407.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 50991169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).