Basic information
- CAS
6133-49-9- Standard SMILES
C.C.O=C(O)c1cc(S(=O)(=O)O)ccc1O- InChIKey
NFYHZVWMQHQKRU-UHFFFAOYSA-N- Molecular formula
- C9H14O6S
- Average molar mass
- 250.27 g/mol
- Monoisotopic mass
- 250.05110934
Names & identifiers
- Preferred name
- 2-Hydroxy-5-sulfobenzoic acid-methane(1:2)
- IUPAC
- 2-hydroxy-5-sulfobenzoic acid;methane
Names & synonyms
2-hydroxy-5-sulfobenzoic acid- methane(1:2)5-Sulfosalicilic acid dihydrateSCHEMBL1532348DTXSID802757792-Hydroxy-5-sulfobenzoic acid--methane (1/2)
Database identifiers
- CAS
6133-49-9- PubChem CID
- 80071
- DTXSID
DTXSID80275779
Properties
Computed structural properties
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 316
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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