4-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 16425
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(S(=O)(=O)N2CCCC2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
• InChIKey: LTIXOYIZMIXNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4-(Pyrrolidine-1-sulfonyl)-benzoic acid; 4-(Pyrrolidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD00551820
• PubChem SID: 160979732
• PubChem CID: 763651

CALCULATED PROPERTIES

• Acid pKa: 3.5343468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8686213
• LogD (pH = 7.4): -2.2748315
• Log P: 1.0900091
• Molar Refractivity: 62.8065 cm^3
• Polarizability: 24.645454 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Partition Coefficient: 0.861
• Hydrophobicity(logP): 1.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%