4-(4-Methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]butanoic acid
Basic information
- CAS
868255-47-4- Standard SMILES
Cc1ccc(C(=O)CC(SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1- InChIKey
JWFSVTLJAVMRQO-UHFFFAOYSA-N- Molecular formula
- C23H28O3S
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.17591592
Names & identifiers
- Preferred name
- 4-(4-Methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]butanoic acid
- IUPAC
- 4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic acid
- English name
- 4-(4-Methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]butanoic acid
- Molecular formula
- C23H28O3S
- Molecular weight
- 384.53
Names & synonyms
868255-47-44-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]butanoic acid4-(4-methylphenyl)-4-oxo-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]butanoic Acid4-(4-methylphenyl)-4-oxo-2-{[(2,3,4,5,6-pentamethylphenyl)methyl]sulfanyl}butanoic acidAKOS005108774JS-27364-Oxo-2-((2,3,4,5,6-pentamethylbenzyl)thio)-4-(p-tolyl)butanoic acid4-(4-methylphenyl)-4-oxo-2-{[(2,3,4,5,6-pentamethylphenyl)methyl]sulfanyl}butanoicacidSALOR-INT L321516-1EABenzenebutanoic acid, 4-methyl-γ-oxo-α-[[(2,3,4,5,6-pentamethylphenyl)methyl]thio]-
Database identifiers
- CAS
868255-47-4- PubChem CID
- 4645899
- EC Number
- 132-649-1
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Boiling point
- 582 · 582.0±50.0 °C(Predicted)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- pka
- 3.54 · 3.54±0.23(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…