Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)OCCC#Cc2ccccc2)cc1- InChIKey
ATQKHAFFNSSOPP-UHFFFAOYSA-N- Molecular formula
- C17H16O3S
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.08201554
Names & identifiers
- Preferred name
- Toluene-4-sulfonic acid 4-phenyl-but-3-ynyl ester
- IUPAC
- 4-phenylbut-3-ynyl 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL6880345ATQKHAFFNSSOPP-UHFFFAOYSA-Ntoluene-4-sulfonic acid 4-phenyl-but-3-ynyl ester
Database identifiers
- PubChem CID
- 13125083
- Nikkaji
- J1.367.275J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Related reactions
3 records
Compound notes
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