Basic information
- CAS
135865-60-0- Standard SMILES
O=S1(=O)c2ccccc2Oc2cccc(C(O)CO)c21- InChIKey
PKTQHXZCHYIMFP-UHFFFAOYSA-N- Molecular formula
- C14H12O5S
- Average molar mass
- 292.31 g/mol
- Monoisotopic mass
- 292.04054465
Names & identifiers
- Preferred name
- 1,2-Ethanediol, 1-(10,10-dioxido-1-phenoxathiinyl)-
- IUPAC
- 1-(10,10-dioxophenoxathiin-1-yl)ethane-1,2-diol
Names & synonyms
CHEMBL303605135865-60-01,2-Ethanediol, 1-(10,10-dioxido-1-phenoxathiinyl)-SCHEMBL9504731DTXSID00929161BDBM500097431-(1,2-Dihydroxyethyl)-10H-10lambda~6~-phenoxathiine-10,10-dione1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethane-1,2-diol
Database identifiers
- CAS
135865-60-0- PubChem CID
- 178277
- DTXSID
DTXSID00929161- ChEMBL
CHEMBL303605
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 443
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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