Sulfide, bis(dihydroxyphenyl)
Basic information
- CAS
52578-56-0- Standard SMILES
Oc1cc(O)cc(Sc2cc(O)cc(O)c2)c1- InChIKey
SQOKGOOYYFKAJJ-UHFFFAOYSA-N- Molecular formula
- C12H10O4S
- Average molar mass
- 250.27 g/mol
- Monoisotopic mass
- 250.02997997
Names & identifiers
- Preferred name
- Sulfide, bis(dihydroxyphenyl)
- IUPAC
- 5-(3,5-dihydroxyphenyl)sulfanylbenzene-1,3-diol
- English name
- Diresorcylsulphide
- Molecular formula
- C12H10O4S
- Molecular weight
- 250.27
Names & synonyms
Diresorcyl sulfideSulfide, bis(dihydroxyphenyl)52578-56-0DTXSID60200549RefChem:382558DTXCID40123040SCHEMBL89362975,5'-Sulfanediyldi(benzene-1,3-diol)Diresorcylsulphide1,3-Benzenediol, 5,5'-thiobis-
Database identifiers
- CAS
52578-56-0- PubChem CID
- 3040604
- DTXSID
DTXSID60200549- Nikkaji
- J1.592.749F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 178 · 178-181 °C
- Boiling point
- 328.96 °C · 328.96°C (rough estimate)
- Density
- 1.2618 · 1.2618 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- pka
- 8.54 · 8.54±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 4290 mg/kg IHFCAY 6,1,67
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: 4290 mg/kg IHFCAY 6,1,67
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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