1-(3,4-dimethoxybenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 39652
• Molecular Formular: C13H17NO7S
• Molecular Mass: 331.34158
• Monoisotopic Mass: 331.07257289
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CC(CC1C(=O)O)O
• InChI: InChI=1S/C13H17NO7S/c1-20-11-4-3-9(6-12(11)21-2)22(18,19)14-7-8(15)5-10(14)13(16)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,16,17)
• InChIKey: FTTDEYFIATVGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-hydroxy-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD00202700
• PubChem SID: 161002959
• PubChem CID: 2765100

CALCULATED PROPERTIES

• Acid pKa: 2.6932468
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0727918
• LogD (pH = 7.4): -3.8421962
• Log P: -0.34067437
• Molar Refractivity: 75.6245 cm^3
• Polarizability: 30.46929 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 172 °C; 169-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%