3-(4-Nitrophenyl)sulfanylpropanoic acid
Basic information
- CAS
7597-45-7- Standard SMILES
O=C(O)CCSc1ccc([N+](=O)[O-])cc1- InChIKey
RUFCXXWAWDPCQV-UHFFFAOYSA-N- Molecular formula
- C9H9NO4S
- Average molar mass
- 227.24 g/mol
- Monoisotopic mass
- 227.02522894
Names & identifiers
- Preferred name
- 3-(4-Nitrophenyl)sulfanylpropanoic acid
- IUPAC
- 3-(4-nitrophenyl)sulfanylpropanoic acid
Names & synonyms
7597-45-7Propanoic acid,3-[(4-nitrophenyl)thio]-3-((4-Nitrophenyl)thio)propanoic acid3-[(4-Nitrophenyl)thio]propanoic Acid3-[(4-Nitrophenyl)sulfanyl]propanoic acid3-(4-nitrophenyl)sulfanylpropanoic acidNSC56879Cambridge id 5212613Oprea1_008280Oprea1_424458SCHEMBL11904034DTXSID80288602
Show more names
MFCD00559296NSC-56879AKOS000177518SY460179AB00075393-01
Database identifiers
- CAS
7597-45-7- PubChem CID
- 245182
- DTXSID
DTXSID80288602
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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