Basic information
- CAS
496808-00-5- Standard SMILES
O.O.O=S(=O)(O)c1cc(N=C=S)ccc1N=C=S- InChIKey
WPPSHCWPTKSCLR-UHFFFAOYSA-N- Molecular formula
- C8H8N2O5S3
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 307.95953488
Names & identifiers
- Preferred name
- 2,5-diisothiocyanatobenzenesulfonic Acid Dihydrate
- IUPAC
- 2,5-diisothiocyanatobenzenesulfonic acid;dihydrate
Names & synonyms
384819-92-52,5-diisothiocyanatobenzenesulfonic Acid Dihydrate2,5-diisothiocyanato-benzenesulphonic acid 2 h2o2,5-Diisothiocyanato-benzensulfonic acid dihydrate2,5-diisothiocyanatobenzenesulphonic acid dihydrate2,5-diisothiocyanato-benzensulfonic aciddihydrateDTXSID1013734892,5-diisocyanatobenzenesulfonic acidAKOS015996513DB-0200902,5-diisothiocyanatobenzenesulfonic aciddihydrate2,5-diisothiocyanatobenzenesulfonic acid;dihydrate
Show more names
Benzenesulfonic acid, 2,5-diisothiocyanato-, hydrate (1:2)496808-00-5
Database identifiers
- CAS
496808-00-5- PubChem CID
- 2736174
- DTXSID
DTXSID101373489
Properties
Computed structural properties
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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