Basic information
- CAS
251096-96-5- Standard SMILES
O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1- InChIKey
ISYUAFVYETYRPO-UHFFFAOYSA-N- Molecular formula
- C11H12FNO4S
- Average molar mass
- 273.28 g/mol
- Monoisotopic mass
- 273.0471072
Names & identifiers
- Preferred name
- 1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
- IUPAC
- 1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
- English name
- 1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
- Molecular formula
- C11H12FNO4S
- Molecular weight
- 273.28
Names & synonyms
251096-96-51-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acidRefChem:425472874-064-01-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylic acid910481-87-71-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid1-(4-fluorobenzenesulphonyl)pyrrolidine-2-carboxylic acid1-((4-Fluorophenyl)sulfonyl)pyrrolidine-2-carboxylic acid1-[(4-Fluorophenyl)sulfonyl]prolineMFCD00172808
Show more names
((4-fluorophenyl)sulfonyl)proline1-(4-Fluorobenzenesulphonyl)pyrrolidine-2-carboxylicacid97%
proline, 1-[(4-fluorophenyl)sulfonyl]-L-Proline, 1-[(4-fluorophenyl)sulfonyl]-1-[(4-fluorophenyl)sulfonyl]pyrrolidine-2-carboxylic acid1-(4-Fluorobenzene-1-sulfonyl)prolineOprea1_225507Oprea1_309293MLS001166461SCHEMBL893545
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 411
Experimental & physicochemical properties
Solubility>41 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 456.527 · 456.527±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.489 · 1.489±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.338 · 3.338±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P261-P280
- HS Code
- 2933998090 · 2933998090
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Suppliers4 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
5 records
Compound notes
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