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

• ChemBase ID: 228753
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: AWZCBLJQMJUZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00978334
• PubChem SID: 164284663
• PubChem CID: 760127

CALCULATED PROPERTIES

• Acid pKa: 4.056816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.522678
• LogD (pH = 7.4): -2.1932428
• Log P: 0.9323378
• Molar Refractivity: 69.2697 cm^3
• Polarizability: 27.200542 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%