Basic information
- CAS
21957-65-3- Standard SMILES
Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O)cc1- InChIKey
AIQSXWLOKKCHFH-UHFFFAOYSA-N- Molecular formula
- C12H13NO5S
- Average molar mass
- 283.3 g/mol
- Monoisotopic mass
- 283.05144369
Overview
See also: 1-[(4-Methylphenyl)sulfonyl]-5-oxo-L-proline (annotation moved to).
Names & identifiers
- Preferred name
- 1-((4-Methylphenyl)sulfonyl)-5-oxoproline
- IUPAC
- 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylic acid
Names & synonyms
6970-25-81-[(4-methylphenyl)sulfonyl]-5-oxoproline1-((4-Methylphenyl)sulfonyl)-5-oxoprolineRefChem:418711112-467-95-Oxo-1-tosylpyrrolidine-2-carboxylic acid5-oxo-1-[(p-tolyl)sulphonyl]-L-proline5-Oxo-1-((p-tolyl)sulphonyl)-L-prolineNSC-43127NSC-163455proline, 1-[(4-methylphenyl)sulfonyl]-5-oxo-NSC43127
Show more names
starbld000748687S7QKR8QDSCHEMBL5082404AIQSXWLOKKCHFH-UHFFFAOYSA-NEINECS 244-680-91-(4-METHYLBENZENESULFONYL)-5-OXOPYRROLIDINE-2-CARBOXYLIC ACIDNSC 43127NSC163455
Database identifiers
- CAS
21957-65-3、6970-25-8- PubChem CID
- 89558
- UNII
- 87S7QKR8QD
- EC Number
- 112-467-9
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 473
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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