ethane;methyl trifluoromethanesulfonate;quinoline

C13H16F3NO3S — CID 91453882

IUPACethane;methyl trifluoromethanesulfonate;quinoline
SMILESCC.COS(=O)(=O)C(F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C2H3F3O3S.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-9(6,7)2(3,4)5;1-2/h1-7H;1H3;1-2H3
InChIKeyNWRQOMADHTUDPS-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.74
Rot. Bonds1

About ethane;methyl trifluoromethanesulfonate;quinoline

ethane;methyl trifluoromethanesulfonate;quinoline (PubChem CID 91453882) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is ethane;methyl trifluoromethanesulfonate;quinoline.

Molecular Properties

Compound Nameethane;methyl trifluoromethanesulfonate;quinoline
PubChem CID91453882
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Nameethane;methyl trifluoromethanesulfonate;quinoline
SMILESCC.COS(=O)(=O)C(F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C2H3F3O3S.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-9(6,7)2(3,4)5;1-2/h1-7H;1H3;1-2H3
InChIKeyNWRQOMADHTUDPS-UHFFFAOYSA-N
XLogP3.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.74
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'}

Analyze ethane;methyl trifluoromethanesulfonate;quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl trifluoromethanesulfonate;quinoline?
The IUPAC name of ethane;methyl trifluoromethanesulfonate;quinoline (CID 91453882) is ethane;methyl trifluoromethanesulfonate;quinoline.
What is the SMILES notation for ethane;methyl trifluoromethanesulfonate;quinoline?
The canonical SMILES for ethane;methyl trifluoromethanesulfonate;quinoline is CC.COS(=O)(=O)C(F)(F)F.c1ccc2ncccc2c1.
What is the InChIKey of ethane;methyl trifluoromethanesulfonate;quinoline?
The InChIKey is NWRQOMADHTUDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C2H3F3O3S.C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-9(6,7)2(3,4)5;1-2/h1-7H;1H3;1-2H3.
What are the key properties of ethane;methyl trifluoromethanesulfonate;quinoline?
ethane;methyl trifluoromethanesulfonate;quinoline has a molecular weight of 323.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl trifluoromethanesulfonate;quinoline is sourced from PubChem (CID 91453882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).