2-{[1-(2,4-Dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
Basic information
- CAS
301683-44-3- Standard SMILES
Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c(C)c1- InChIKey
KSWGVLALPBTFPF-UHFFFAOYSA-N- Molecular formula
- C19H17NO4S
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.0878292
Names & identifiers
- Preferred name
- 2-{[1-(2,4-Dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
- IUPAC
- 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Names & synonyms
2-{[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acidOprea1_081315Oprea1_221496IFLab1_004641HMS1425C21STL0201042-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acidAKOS000533745AKOS016274318IDI1_010396EU-0012694ST50453728
Show more names
AE-641/12110014SR-01000499978SR-01000499978-1F1065-02762-[1-(2,4-dimethylphenyl)-2,5-dioxoazolidin-3-ylthio]benzoic acid2-((1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid2-{[1-(2,4-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid2-(1-(2,4-DIMETHYL-PHENYL)-2,5-DIOXO-PYRROLIDIN-3-YLSULFANYL)-BENZOIC ACID
Database identifiers
- CAS
301683-44-3- PubChem CID
- 2870548
- EC Number
- 158-501-6
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 552
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, 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 CategoriesAquatic Acute 1 (100%)
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Related reactions
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Compound notes
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