2,5-Dimethylphenyl 4-nitrobenzene-1-sulfonate
Basic information
- CAS
51821-10-4- Standard SMILES
Cc1ccc(C)c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1- InChIKey
ZHGPEJSJVGXUJI-UHFFFAOYSA-N- Molecular formula
- C14H13NO5S
- Average molar mass
- 307.32 g/mol
- Monoisotopic mass
- 307.05144369
Names & identifiers
- Preferred name
- 2,5-Dimethylphenyl 4-nitrobenzene-1-sulfonate
- IUPAC
- (2,5-dimethylphenyl) 4-nitrobenzenesulfonate
Names & synonyms
51821-10-42,5-Dimethylphenyl 4-nitrobenzene-1-sulfonateNSC146145DTXSID00966152AKOS008679499NSC-146145F3386-6008
Database identifiers
- CAS
51821-10-4- PubChem CID
- 286922
- DTXSID
DTXSID00966152
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 459
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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