HCID2837293

1-(Phenylsulfonyl)proline

1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

C11H13NO4S255.29 g/molCAS 88425-47-2

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IDENTITY

结构与身份

标准SMILES: O=C(O)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: JUSWZYFYLXTMLJ-UHFFFAOYSA-N
分子式: C11H13NO4S
平均分子量: 255.29 g/mol
单同位素质量: 255.05652907

COMPUTED

结构计算性质

已同步

XLogP: 1.2
极性表面积: 83.1 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 3
重原子: 17
形式电荷: 0
复杂度: 381

GHS

GHS分类

来源：PubChem

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.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Skin Sens. 1 (97.5%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 46 条

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)-(S)-1-(phenylsulfonyl)pyrrolidine-2-carboxylicacidF0910-01281-(Benzenesulfonyl)prolineSCHEMBL6996Oprea1_112389MLS000035532IFLab1_004237CHEMBL1089451

REACTIONS

参与反应

5 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D

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