2-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 237287
• Molecular Formular: C11H12BrNO4S
• Molecular Mass: 334.18628
• Monoisotopic Mass: 332.96704087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H12BrNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: GUWGMOCPBKTNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 2-bromo-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD00813847
• PubChem SID: 164293197
• PubChem CID: 796412

CALCULATED PROPERTIES

• Acid pKa: 2.916531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67925006
• LogD (pH = 7.4): -1.6249385
• Log P: 1.8587617
• Molar Refractivity: 70.4293 cm^3
• Polarizability: 27.611153 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%