(2S)-1-[4-(2-methoxyphenoxy)benzenesulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 297157
• Molecular Formular: C18H19NO6S
• Molecular Mass: 377.41156
• Monoisotopic Mass: 377.09330833
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H19NO6S/c1-24-16-6-2-3-7-17(16)25-13-8-10-14(11-9-13)26(22,23)19-12-4-5-15(19)18(20)21/h2-3,6-11,15H,4-5,12H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: QCHPUVCGQMQMLS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(2-methoxyphenoxy)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(2-methoxyphenoxy)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-(2-Methoxyphenoxy)phenylsulfonyl]-L-proline; 1-[4-(2-甲氧基苯氧基)苯基磺酰基]脯氨酸

Database IDs

• MDL Number: MFCD07433675
• PubChem SID: 180682688
• PubChem CID: 51715377

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.692004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2681789
• LogD (pH = 7.4): -1.0366176
• Log P: 2.4649818
• Molar Refractivity: 94.0842 cm^3
• Polarizability: 37.50579 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%