1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-3-chloropropan-1-one

• ChemBase ID: 44787
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(n1cc(cc1)C(=O)CCCl)c1ccccc1
• Canonical SMILES: ClCCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H12ClNO3S/c14-8-6-13(16)11-7-9-15(10-11)19(17,18)12-4-2-1-3-5-12/h1-5,7,9-10H,6,8H2
• InChIKey: QQUAUGIKXHNBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-3-chloropropan-1-one
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-chloropropan-1-one
• Synonyms: 3-Chloro-1-[1-(phenylsulphonyl)-1H-pyrrol-3-ylpropan]-1-one; 3-(3-Chloro-1-oxoprop-1-yl)-1-(phenylsulphonyl)pyrrolidine; 3-Chloro-1-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-1-propanone

Database IDs

• MDL Number: MFCD09864835
• PubChem SID: 162049550
• PubChem CID: 42544357

CALCULATED PROPERTIES

• Acid pKa: 15.061769
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.314508
• LogD (pH = 7.4): 2.314508
• Log P: 2.314508
• Molar Refractivity: 73.6925 cm^3
• Polarizability: 29.201004 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%