Basic information
- Standard SMILES
CCCOCc1ccccc1Oc1ccc2c(c1)C=C(C(=O)O)CCS2(=O)=O- InChIKey
AZHQYTCTJFLUOZ-UHFFFAOYSA-N- Molecular formula
- C21H22O6S
- Average molar mass
- 402.5 g/mol
- Monoisotopic mass
- 402.11370959
Names & identifiers
- Preferred name
- 7-(2-Propoxymethylphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
- IUPAC
- 1,1-dioxo-7-[2-(propoxymethyl)phenoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylic acid
Names & synonyms
SCHEMBL7222714AZHQYTCTJFLUOZ-UHFFFAOYSA-N7-(2-propoxymethylphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
Database identifiers
- PubChem CID
- 22989980
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 665
Related reactions
2 records
Compound notes
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