(2S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 280421
• Molecular Formular: C13H15NO7S
• Molecular Mass: 329.3257
• Monoisotopic Mass: 329.05692283
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)C[C@H](C1)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C13H15NO7S/c15-8-5-10(13(16)17)14(7-8)22(18,19)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6,8,10,15H,3-5,7H2,(H,16,17)/t8-,10+/m1/s1
• InChIKey: UKHIESSXNFEMIX-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863507
• PubChem SID: 180665952
• PubChem CID: 2424187

CALCULATED PROPERTIES

• Acid pKa: 2.6416006
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2872422
• LogD (pH = 7.4): -4.0167665
• Log P: -0.5121993
• Molar Refractivity: 73.6555 cm^3
• Polarizability: 29.768862 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%