Basic information
- CAS
4359-19-7- Standard SMILES
Cc1ccc(S(=O)(=O)C2C=CC=CC=C2)cc1- InChIKey
FINZIBANCJJCNZ-UHFFFAOYSA-N- Molecular formula
- C14H14O2S
- Average molar mass
- 246.33 g/mol
- Monoisotopic mass
- 246.07145086
Names & identifiers
- Preferred name
- 7-(4-Methylbenzene-1-sulfonyl)cyclohepta-1,3,5-triene
- IUPAC
- 7-(4-methylphenyl)sulfonylcyclohepta-1,3,5-triene
Names & synonyms
4359-19-7NSC1667747-(4-Methylbenzene-1-sulfonyl)cyclohepta-1,3,5-trieneDTXSID00304676NSC-1667747-(Toluene-4-sulfonyl)-cyclohepta-1,3,5-triene
Database identifiers
- CAS
4359-19-7- PubChem CID
- 296557
- DTXSID
DTXSID00304676
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 413
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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