Basic information
- CAS
25237-68-7- Standard SMILES
CC(C)(C)c1cccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1- InChIKey
RSHQVNMJYOPWBB-UHFFFAOYSA-N- Molecular formula
- C16H17NO5S
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.08274382
Names & identifiers
- Preferred name
- 3-Tert-butylphenyl 2-nitrobenzenesulfonate
- IUPAC
- (3-tert-butylphenyl) 2-nitrobenzenesulfonate
Names & synonyms
25237-68-73-tert-butylphenyl 2-nitrobenzenesulfonateNSC146131DTXSID50301736AKOS008673220NSC-1461313-tert-Butylphenyl 2-nitrobenzene-1-sulfonate
Database identifiers
- CAS
25237-68-7- PubChem CID
- 286909
- DTXSID
DTXSID50301736
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 514
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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