4-chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228462
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCC1)Cl
• InChI: InChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: VKDGPXAVGXQODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4-Chloro-3-(pyrrolidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD01469424
• PubChem SID: 164284372
• PubChem CID: 1070198

CALCULATED PROPERTIES

• Acid pKa: 3.7932959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014617217
• LogD (pH = 7.4): -1.5713948
• Log P: 1.6940538
• Molar Refractivity: 67.6113 cm^3
• Polarizability: 26.621822 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%