Basic information
- CAS
88425-47-2- Standard SMILES
O=C(O)C1CCCN1S(=O)(=O)c1ccccc1- InChIKey
JUSWZYFYLXTMLJ-UHFFFAOYSA-N- Molecular formula
- C11H13NO4S
- Average molar mass
- 255.29 g/mol
- Monoisotopic mass
- 255.05652907
Names & identifiers
- Preferred name
- 1-(Phenylsulfonyl)proline
- IUPAC
- 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
- English name
- N-Phenylsulfonyl-L-proline
- Molecular formula
- C11H13NO4S
- Molecular weight
- 255.29
Names & synonyms
88425-47-21-(benzenesulfonyl)pyrrolidine-2-carboxylic acid1-(phenylsulfonyl)prolineDTXSID301312598RefChem:428289DTXCID101742389621-574-41-(phenylsulfonyl)pyrrolidine-2-carboxylic acid1-Benzenesulfonyl-pyrrolidine-2-carboxylic acidN-Phenylsulfonyl-L-prolineMFCD00579687Proline, 1-(phenylsulfonyl)-
Show more names
MFCD09863517(phenylsulfonyl)proline(2S)-1-phenylsulfonylproline(2S)-1-phenylsulfonyl-2-pyrrolidinecarboxylic acid(S)-1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid
(S)-1-(phenylsulfonyl)pyrrolidine-2-carboxylicacidF0910-01281-(Benzenesulfonyl)prolineSCHEMBL6996Oprea1_112389MLS000035532IFLab1_004237CHEMBL1089451
Database identifiers
- CAS
88425-47-2- PubChem CID
- 2837293
- DTXSID
DTXSID301312598- ChEMBL
CHEMBL1089451- EC Number
- 621-574-4
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Boiling point
- 462.4 · 462.4±55.0 °C(Predicted)
- Density
- 1.423 · 1.423±0.06 g/cm3(Predicted)
- pka
- 3.44 · 3.44±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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]；H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (97.5%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses1-(Phenylsulfonyl)proline can be used to inhibit hepatitis B virus.
Suppliers6 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
南京合巨药业有限公司25-57027686 17372956142 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
Related reactions
5 records
Compound notes
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