Basic information
- CAS
221244-47-9- Standard SMILES
CCc1cc(C2=C(C(=O)OC)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2- InChIKey
RUAWBYAUKRAYEC-UHFFFAOYSA-N- Molecular formula
- C26H20F3NO6S
- Average molar mass
- 531.5 g/mol
- Monoisotopic mass
- 531.09634302
Names & identifiers
- Preferred name
- 2H-1,2-Benzothiazine-3-carboxylic acid, 4-(7-ethyl-1,3-benzodioxol-5-yl)-2-(2-(trifluoromethyl)phenyl)-, methyl ester, 1,1-dioxide
- IUPAC
- methyl 4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate
Names & synonyms
221244-47-92H-1,2-Benzothiazine-3-carboxylic acid, 4-(7-ethyl-1,3-benzodioxol-5-yl)-2-[2-(trifluoromethyl)phenyl]-, methyl ester, 1,1-dioxide2H-1,2-Benzothiazine-3-carboxylic acid, 4-(7-ethyl-1,3-benzodioxol-5-yl)-2-(2-(trifluoromethyl)phenyl)-, methyl ester, 1,1-dioxideRefChem:267671methyl 4-(7-ethyl-1,3-benzodioxol-5-yl)-2-[2-(trifluoromethyl)phenyl]-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxideSCHEMBL6542463RUAWBYAUKRAYEC-UHFFFAOYSA-NDTXSID401102635
Database identifiers
- CAS
221244-47-9- PubChem CID
- 15512901
- DTXSID
DTXSID401102635
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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