2-[(Phenylsulfinyl)methyl]benzoic acid
Basic information
- CAS
25562-83-8- Standard SMILES
O=C(O)c1ccccc1CS(=O)c1ccccc1- InChIKey
NNURJXUOUNBQCY-UHFFFAOYSA-N- Molecular formula
- C14H12O3S
- Average molar mass
- 260.31 g/mol
- Monoisotopic mass
- 260.05071541
Names & identifiers
- Preferred name
- 2-[(Phenylsulfinyl)methyl]benzoic acid
- IUPAC
- 2-(benzenesulfinylmethyl)benzoic acid
- English name
- 2-[(Phenylsulfinyl)methyl]benzoic acid
- Molecular formula
- C14H12O3S
- Molecular weight
- 260.31
Names & synonyms
25562-83-82-[(phenylsulfinyl)methyl]benzoic acid2-((Phenylsulfinyl)methyl)benzoic acid2-(benzenesulfinylmethyl)benzoic acid2-[(benzenesulfinyl)methyl]benzoic acid2-{[(S)-phenylsulfinyl]methyl}benzoic acidCDS1_000983Maybridge1_005735DivK1c_002023orb3030074SCHEMBL2652155HMS557M15
Show more names
Benzoic acid, 2-[(phenylsulfinyl)methyl]-
DTXSID20385003Fr14386CCG-44874MFCD00099129SBB102326AKOS009284083CCG-256462MS-21962
Database identifiers
- CAS
25562-83-8- PubChem CID
- 2824907
- DTXSID
DTXSID20385003
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 185 °C · 185 °C
- Boiling point
- 501 · 501.0±33.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 3.67 · 3.67±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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