Basic information
- CAS
2588-24-1- Standard SMILES
Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O- InChIKey
LGKSNCHFKPHIJM-UHFFFAOYSA-N- Molecular formula
- C23H18O9S
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 470.06715332
Names & identifiers
- Preferred name
- 3,3'-(3H-2,1-benzooxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid S,S-dioxide
- IUPAC
- 5-[3-(3-carboxy-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzoic acid
Names & synonyms
3,3'-(3H-2,1-Benzooxathiol-3-ylidene)bis[6-hydroxy-5-methylbenzoic acid s,s-dioxideBenzoic acid, 3,3'-(3H-2,1-benzoxathiol-3-ylidene)bis(6-hydroxy-5-methyl-, S,S-dioxideBenzoic acid, 3,3'-(3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, S,S-dioxide3,3'-(3H-2,1-benzooxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid S,S-dioxideRefChem:484902219-972-42588-24-1NCIStruc1_000277NCIStruc2_0017653,3'-(3H-2,1-Benzooxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoicacid) S,S-dioxideNSC-112257EINECS 219-972-4
Show more names
CHEMBL1741875DTXSID50180523CCG-37499NCGC00014119NCI112257NCGC00014119-02NCGC00097228-01NCI60_000269
Database identifiers
- CAS
2588-24-1- PubChem CID
- 75762
- DTXSID
DTXSID50180523
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 839
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzoic acid, 3,3'-(3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, S,S-dioxide
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…