[3-(dimethylamino)phenyl] trifluoromethanesulfonate

C9H10F3NO3S — CID 18788716

IUPAC[3-(dimethylamino)phenyl] trifluoromethanesulfonate
SMILESCN(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c1-13(2)7-4-3-5-8(6-7)16-17(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyYKYXMPMUKNWPOY-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.98
Rot. Bonds3

About [3-(dimethylamino)phenyl] trifluoromethanesulfonate

[3-(dimethylamino)phenyl] trifluoromethanesulfonate (PubChem CID 18788716) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] trifluoromethanesulfonate
PubChem CID18788716
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name[3-(dimethylamino)phenyl] trifluoromethanesulfonate
SMILESCN(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c1-13(2)7-4-3-5-8(6-7)16-17(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyYKYXMPMUKNWPOY-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(dimethylamino)phenyl] trifluoromethanesulfonate (CID 18788716) is [3-(dimethylamino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(dimethylamino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(dimethylamino)phenyl] trifluoromethanesulfonate is CN(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] trifluoromethanesulfonate?
The InChIKey is YKYXMPMUKNWPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-13(2)7-4-3-5-8(6-7)16-17(14,15)9(10,11)12/h3-6H,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl] trifluoromethanesulfonate?
[3-(dimethylamino)phenyl] trifluoromethanesulfonate has a molecular weight of 269.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18788716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).