Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester
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Basic information
- CAS
76432-30-9- Standard SMILES
CSCOC(=O)c1ccccc1OC(C)=O- InChIKey
YFFMJOPTIBTOJH-UHFFFAOYSA-N- Molecular formula
- C11H12O4S
- Average molar mass
- 240.28 g/mol
- Monoisotopic mass
- 240.04563003
Names & identifiers
- Preferred name
- Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester
- IUPAC
- methylsulfanylmethyl 2-acetyloxybenzoate
- English name
- methylsulfanylmethyl 2-acetyloxybenzoate
- Molecular formula
- C11H12O4S
- Molecular weight
- 0
Names & synonyms
76432-30-9Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl esterDTXSID00227250RefChem:326783DTXCID00149741(methylsulfanyl)methyl 2-(acetyloxy)benzoateCHEMBL422023methylthiomethyl acetylsalicylateSCHEMBL28730446methylsulfanylmethyl 2-acetyloxybenzoate
Database identifiers
- CAS
76432-30-9- PubChem CID
- 93455
- DTXSID
DTXSID00227250- ChEMBL
CHEMBL422023- Nikkaji
- J1.586.974G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Experimental & physicochemical properties
LogP1.94
Physicochemical properties
- Boiling point
- 352.99 °C · 352.99°C (rough estimate)
- Density
- 1.3707 · 1.3707 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- Water Solubility
- 0.55 g/L · 0.55g/L(21 ºC)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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