Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)OCCCCc2cccc(Br)c2)cc1- InChIKey
DNALIEHKHWHUJP-UHFFFAOYSA-N- Molecular formula
- C17H19BrO3S
- Average molar mass
- 383.3 g/mol
Names & identifiers
- Preferred name
- Toluene-4-sulfonic acid 4-(3-bromophenyl)butyl ester
- IUPAC
- 4-(3-bromophenyl)butyl 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL2792993DNALIEHKHWHUJP-UHFFFAOYSA-Ntoluene-4-sulfonic acid 4-(3-bromophenyl)butyl estertoluene-4-sulfonic acid 4-(3-bromophenyl)-butyl ester
Database identifiers
- PubChem CID
- 57435871
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 410
Related reactions
6 records
Compound notes
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