Basic information
- CAS
443956-05-6- Standard SMILES
COC(=O)CCSc1ccc(C=O)cc1[N+](=O)[O-]- InChIKey
DJPWLGXQRQIOEW-UHFFFAOYSA-N- Molecular formula
- C11H11NO5S
- Average molar mass
- 269.28 g/mol
- Monoisotopic mass
- 269.03579345
Names & identifiers
- Preferred name
- Methyl 3-[(4-formyl-2-nitrophenyl)sulfanyl]propanoate
- IUPAC
- methyl 3-(4-formyl-2-nitrophenyl)sulfanylpropanoate
Names & synonyms
443956-05-6methyl 3-[(4-formyl-2-nitrophenyl)sulfanyl]propanoateSCHEMBL5253794DJPWLGXQRQIOEW-UHFFFAOYSA-NDTXSID801233832AKOS008926777DA-32853Methyl 3-(4-formyl-2-nitrophenylsulfanyl)propionateMethyl 3-[(4-formyl-2-nitrophenyl)thio]propanoate
Database identifiers
- CAS
443956-05-6- PubChem CID
- 18454516
- DTXSID
DTXSID801233832
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 317
Related reactions
2 records
Compound notes
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