3-[4-(pyrrolidine-1-sulfonyl)phenyl]propanoic acid

• ChemBase ID: 55978
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-4,6-7H,1-2,5,8-10H2,(H,15,16)
• InChIKey: MTQWYBPEKXZYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrrolidine-1-sulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(pyrrolidine-1-sulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(Pyrrolidin-1-ylsulfonyl)phenyl]-propanoic acid; 3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]propanoic acid

Database IDs

• CAS Number: 871544-58-0
• MDL Number: MFCD07352319
• PubChem SID: 162060741
• PubChem CID: 7131295

CALCULATED PROPERTIES

• Acid pKa: 3.2778914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6890719
• LogD (pH = 7.4): -1.9159471
• Log P: 1.5147431
• Molar Refractivity: 71.4589 cm^3
• Polarizability: 28.326473 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.732

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%