Basic information
- CAS
51506-75-3- Standard SMILES
COc1cccc(C(C#N)OS(=O)(=O)c2ccc(C)cc2)c1- InChIKey
AUXGICZWONVKOU-UHFFFAOYSA-N- Molecular formula
- C16H15NO4S
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.07217913
Names & identifiers
- Preferred name
- Cyano(3-methoxyphenyl)methyl 4-methylbenzene-1-sulfonate
- IUPAC
- [cyano-(3-methoxyphenyl)methyl] 4-methylbenzenesulfonate
Names & synonyms
DTXSID901176960Cyano(3-methoxyphenyl)methyl 4-methylbenzene-1-sulfonate3-Methoxy-I+/--[[(4-methylphenyl)sulfonyl]oxy]benzeneacetonitrile51506-75-3
Database identifiers
- CAS
51506-75-3- PubChem CID
- 165351925
- DTXSID
DTXSID901176960
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 84.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 496
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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