Basic information
- CAS
23274-75-1- Standard SMILES
CCCCOC(=O)CC1NS(=O)(=O)c2ccccc21- InChIKey
FIKXPGLGXATMMD-UHFFFAOYSA-N- Molecular formula
- C13H17NO4S
- Average molar mass
- 283.35 g/mol
- Monoisotopic mass
- 283.0878292
Names & identifiers
- Preferred name
- 1,2-Benzisothiazoline-3-acetic acid, butyl ester, 1,1-dioxide
- IUPAC
- butyl 2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)acetate
Names & synonyms
23274-75-11,2-Benzisothiazoline-3-acetic acid, butyl ester, 1,1-dioxideRefChem:1052161BRN 1010020DTXSID50945957Butyl (1,1-dioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-3-yl)acetate
Database identifiers
- CAS
23274-75-1- PubChem CID
- 211519
- DTXSID
DTXSID50945957
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 415
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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