(2-Methylphenyl) 3-nitrobenzenesulfonate
Basic information
- CAS
5279-08-3- Standard SMILES
Cc1ccccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1- InChIKey
IXKPJZPTQUDAHV-UHFFFAOYSA-N- Molecular formula
- C13H11NO5S
- Average molar mass
- 293.3 g/mol
- Monoisotopic mass
- 293.03579362
Names & identifiers
- Preferred name
- (2-Methylphenyl) 3-nitrobenzenesulfonate
- IUPAC
- (2-methylphenyl) 3-nitrobenzenesulfonate
Names & synonyms
MLS0029207015279-08-3NSC146155SCHEMBL8820528CHEMBL2135688DTXSID10301752NSC-146155SMR0017982882-Methylphenyl 3-nitrobenzene-1-sulfonate
Database identifiers
- CAS
5279-08-3- PubChem CID
- 286932
- DTXSID
DTXSID10301752- ChEMBL
CHEMBL2135688
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 439
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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