(2S,4R)-4-hydroxy-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 280441
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)C[C@H](C1)O)c1cc2c(cc1)cccc2
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c17-12-8-14(15(18)19)16(9-12)22(20,21)13-6-5-10-3-1-2-4-11(10)7-13/h1-7,12,14,17H,8-9H2,(H,18,19)/t12-,14+/m1/s1
• InChIKey: IEMGTWXFCBVWDG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-hydroxy-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-hydroxy-1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863523
• PubChem SID: 180665972
• PubChem CID: 6363699

CALCULATED PROPERTIES

• Acid pKa: 3.2813256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.236417
• LogD (pH = 7.4): -2.4658444
• Log P: 0.96414495
• Molar Refractivity: 79.1483 cm^3
• Polarizability: 32.73883 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%