Basic information
- CAS
5398-09-4- Standard SMILES
Cc1ccc(OS(=O)(=O)c2ccccc2)cc1- InChIKey
RQYYUHGXOAMYAL-UHFFFAOYSA-N- Molecular formula
- C13H12O3S
- Average molar mass
- 248.3 g/mol
- Monoisotopic mass
- 248.05071541
Names & identifiers
- Preferred name
- Benzenesulfonic acid, p-tolyl ester
- IUPAC
- (4-methylphenyl) benzenesulfonate
Names & synonyms
Benzenesulfonic acid, p-tolyl ester5398-09-4p-tolyl benzenesulfonateBenzenesulfonic acid, 4-methylphenyl ester(4-methylphenyl) benzenesulfonate4-methylphenylbenzenesulfonateNSC45704-METHYLPHENYL BENZENESULFONATESCHEMBL2237142SCHEMBL6669436SCHEMBL27544907DTXSID60277872
Show more names
NSC-4570NSC95722NSC-95722AKOS008678084AE-848/33606060
Database identifiers
- CAS
5398-09-4- PubChem CID
- 220985
- DTXSID
DTXSID60277872- Nikkaji
- J1.318.768A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 317
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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