Basic information
- CAS
58844-73-8- Standard SMILES
O=C(O)c1ccccc1S(=O)(=O)c1ccccc1- InChIKey
KTSLUOKXJWWOJR-UHFFFAOYSA-N- Molecular formula
- C13H10O4S
- Average molar mass
- 262.28 g/mol
- Monoisotopic mass
- 262.02997997
Names & identifiers
- Preferred name
- Benzoic acid, o-(phenylsulfonyl)-
- IUPAC
- 2-(benzenesulfonyl)benzoic acid
- English name
- o-(Phenylsulfonyl)benzoic acid
- Molecular formula
- C13H10O4S
- Molecular weight
- 262.28
Names & synonyms
58844-73-82-(Phenylsulfonyl)benzoic acidBENZOIC ACID, o-(PHENYLSULFONYL)-BRN 2121422DTXSID302075654-10-00-00275 (Beilstein Handbook Reference)NSC 156502RefChem:327771DTXCID801300562-(benzenesulfonyl)benzoic acido-(Phenylsulfonyl)benzoic acidSCHEMBL505289
Show more names
Benzoic acid, 2-(phenylsulfonyl)-
CHEMBL3277075NSC156502NSC-156502
Database identifiers
- CAS
58844-73-8- PubChem CID
- 42856
- DTXSID
DTXSID30207565- ChEMBL
CHEMBL3277075- Nikkaji
- J83.491B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 143 · 143-144 °C
- Boiling point
- 490.8 · 490.8±28.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- pka
- 2.83 · 2.83±0.36(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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