methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate

C14H8F3NO5S2 — CID 176920347

IUPACmethyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)ncc1ccsc12
InChIInChI=1S/C14H8F3NO5S2/c1-22-13(19)9-4-8-10(18-6-7-2-3-24-12(7)8)5-11(9)23-25(20,21)14(15,16)17/h2-6H,1H3
InChIKeyRRSUZLZUWAFCJW-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.46
Rot. Bonds3

About methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate

methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate (PubChem CID 176920347) has the molecular formula C14H8F3NO5S2 and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate
PubChem CID176920347
Molecular FormulaC14H8F3NO5S2
Molecular Weight391.35 g/mol
Exact Mass390.98
IUPAC Namemethyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)ncc1ccsc12
InChIInChI=1S/C14H8F3NO5S2/c1-22-13(19)9-4-8-10(18-6-7-2-3-24-12(7)8)5-11(9)23-25(20,21)14(15,16)17/h2-6H,1H3
InChIKeyRRSUZLZUWAFCJW-UHFFFAOYSA-N
XLogP3.46
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate (CID 176920347) is methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate is COC(=O)c1cc2c(cc1OS(=O)(=O)C(F)(F)F)ncc1ccsc12.
What is the InChIKey of methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate?
The InChIKey is RRSUZLZUWAFCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO5S2/c1-22-13(19)9-4-8-10(18-6-7-2-3-24-12(7)8)5-11(9)23-25(20,21)14(15,16)17/h2-6H,1H3.
What are the key properties of methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate?
methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethylsulfonyloxy)thieno[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 176920347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).