4-methanesulfonyl-3-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 22517
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CCCC1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1CCCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: SPQRLYMDRXWCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-methanesulfonyl-3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 4-Methylsulfonyl-3-(pyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09743732
• PubChem SID: 160985824
• PubChem CID: 26598186

CALCULATED PROPERTIES

• Acid pKa: 4.2291336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30618918
• LogD (pH = 7.4): -2.0284553
• Log P: 0.9849786
• Molar Refractivity: 69.2874 cm^3
• Polarizability: 26.478151 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false