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

• ChemBase ID: 30660
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: HVCBPPBNKIVVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01417128
• PubChem SID: 160993967
• PubChem CID: 1217305

CALCULATED PROPERTIES

• Acid pKa: 3.6255794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26724532
• LogD (pH = 7.4): -1.7305108
• Log P: 1.6034305
• Molar Refractivity: 67.8477 cm^3
• Polarizability: 26.399801 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%