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

• ChemBase ID: 280468
• Molecular Formular: C13H15NO6S
• Molecular Mass: 313.3263
• Monoisotopic Mass: 313.06200821
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H15NO6S/c15-13(16)10-2-1-5-14(10)21(17,18)9-3-4-11-12(8-9)20-7-6-19-11/h3-4,8,10H,1-2,5-7H2,(H,15,16)/t10-/m0/s1
• InChIKey: DXLMTYLWTFEJHA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863532
• PubChem SID: 180665999
• PubChem CID: 2406730

CALCULATED PROPERTIES

• Acid pKa: 2.6799474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1077533
• LogD (pH = 7.4): -2.8668406
• Log P: 0.6354983
• Molar Refractivity: 72.3376 cm^3
• Polarizability: 29.077547 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%