Basic information
- CAS
52787-33-4- Standard SMILES
CC(C(=O)O)c1ccc(C2Oc3ccccc3S2)cc1- InChIKey
IGPHQHDMKZAZHP-UHFFFAOYSA-N- Molecular formula
- C16H14O3S
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.06636548
Names & identifiers
- Preferred name
- Benzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-alpha-methyl-
- IUPAC
- 2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid
- English name
- 4-(1,3-Benzoxathiol-2-yl)-α-methylbenzeneacetic acid
- Molecular formula
- C16H14O3S
- Molecular weight
- 286.35
Names & synonyms
4-(1,3-Benzoxathiol-2-yl)-alpha-methylbenzeneacetic acid52787-33-4BENZENEACETIC ACID, 4-(1,3-BENZOXATHIOL-2-YL)-alpha-METHYL-RefChem:3241572-[4-(2H-1,3-Benzoxathiol-2-yl)phenyl]propanoic acidDTXSID20967242DB-2287782-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid4-(1,3-Benzoxathiol-2-yl)-α-methylbenzeneacetic acidBenzeneacetic acid, 4-(1,3-benzoxathiol-2-yl)-α-methyl-
Database identifiers
- CAS
52787-33-4- PubChem CID
- 40526
- DTXSID
DTXSID20967242- Nikkaji
- J73.212E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 471.3 · 471.3±45.0 °C(Predicted)
- Density
- 1.313 · 1.313±0.06 g/cm3(Predicted)
- pka
- 4.25 · 4.25±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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