1-[2-(Benzenesulfonyl)ethynyl]-4-methoxybenzene
Basic information
- CAS
126613-16-9- Standard SMILES
COc1ccc(C#CS(=O)(=O)c2ccccc2)cc1- InChIKey
OFEMYIYNUFSPJJ-UHFFFAOYSA-N- Molecular formula
- C15H12O3S
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.05071541
Names & identifiers
- Preferred name
- 1-[2-(Benzenesulfonyl)ethynyl]-4-methoxybenzene
- IUPAC
- 1-[2-(benzenesulfonyl)ethynyl]-4-methoxybenzene
Names & synonyms
126613-16-91-[2-(benzenesulfonyl)ethynyl]-4-methoxybenzeneSCHEMBL28283092DTXSID60560231(4-methoxyphenyl)ethynyl phenyl sulfone2-(4-methoxyphenyl)ethynyl phenyl sulfone1-[(Benzenesulfonyl)ethynyl]-4-methoxybenzene
Database identifiers
- CAS
126613-16-9- PubChem CID
- 14435448
- DTXSID
DTXSID60560231- Nikkaji
- J3.029.229D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 435
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Compound notes
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