3-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 44310
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
• InChIKey: UZMCSTKSVWZMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(1-Pyrrolidinylsulfonyl)benzenecarboxylic acid; 3-(pyrrolidin-1-ylsulfonyl)benzoic acid; 3-(Pyrrolidin-1-ylsulphonyl)benzoic acid; 3-(Pyrrolidine-1-sulfonyl)-benzoic acid

Database IDs

• CAS Number: 7326-79-6
• MDL Number: MFCD00814149
• PubChem SID: 162049073
• PubChem CID: 767690

CALCULATED PROPERTIES

• Acid pKa: 3.7444475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6658537
• LogD (pH = 7.4): -2.1970072
• Log P: 1.0900091
• Molar Refractivity: 62.8065 cm^3
• Polarizability: 24.644857 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C; 157 - 159°C
• Hydrophobicity(logP): 1.889

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%