Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(OC)ccc2S(=O)(=O)CC1- InChIKey
OOOBGUQTWTUBSX-UHFFFAOYSA-N- Molecular formula
- C13H14O5S
- Average molar mass
- 282.31 g/mol
- Monoisotopic mass
- 282.05619472
Names & identifiers
- Preferred name
- Methyl 7-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 7-methoxy-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
Names & synonyms
SCHEMBL7216104OOOBGUQTWTUBSX-UHFFFAOYSA-Nmethyl 7-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Database identifiers
- PubChem CID
- 22990167
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 474
Related reactions
2 records
Compound notes
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