4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

• ChemBase ID: 42632
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(n1cc(cc1)C(=O)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
• InChIKey: VNZRUVRYEKLZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
• Synonyms: 4-oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]butanoic acid; 4-Oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-butanoic acid

Database IDs

• CAS Number: 81454-02-6
• MDL Number: MFCD03791247
• PubChem SID: 162047395
• PubChem CID: 2764521

CALCULATED PROPERTIES

• Acid pKa: 3.1112192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.995209
• LogD (pH = 7.4): -2.0947871
• Log P: 1.3650142
• Molar Refractivity: 75.1332 cm^3
• Polarizability: 29.768362 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 127 °C; 124-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%