Basic information
- Standard SMILES
CCCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)O)CCS3(=O)=O)cc1- InChIKey
PWXCDZYZLVBSEO-UHFFFAOYSA-N- Molecular formula
- C20H20O6S
- Average molar mass
- 388.4 g/mol
- Monoisotopic mass
- 388.09805953
Names & identifiers
- Preferred name
- 7-(4-Propoxyphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
- IUPAC
- 1,1-dioxo-7-(4-propoxyphenoxy)-2,3-dihydro-1λ6-benzothiepine-4-carboxylic acid
Names & synonyms
SCHEMBL7218340PWXCDZYZLVBSEO-UHFFFAOYSA-N7-(4-propoxyphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
Database identifiers
- PubChem CID
- 22990175
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 642
Related reactions
2 records
Compound notes
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