1-(4-aminobenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 14247
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: N1(C(CCC1)C(=O)O)S(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15)
• InChIKey: XTPPHZWDRNGVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-aminobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Amino-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04225869
• PubChem SID: 160977554
• PubChem CID: 3135547

CALCULATED PROPERTIES

• Acid pKa: 3.3454752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0077379
• LogD (pH = 7.4): -3.1562126
• Log P: -0.07404513
• Molar Refractivity: 66.0806 cm^3
• Polarizability: 25.837364 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false