1-(benzenesulfonyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 288825
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: O=S(=O)(N1CC=CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CC=CC1
• InChI: InChI=1S/C10H11NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-7H,8-9H2
• InChIKey: RNMLAMCHVAUAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-(benzenesulfonyl)-2,5-dihydropyrrole
• Synonyms: 1-(Phenylsulfonyl)-2,5-dihydro-1H-pyrrole

Database IDs

• CAS Number: 16851-71-1
• PubChem SID: 180674356
• PubChem CID: 279716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3823195
• LogD (pH = 7.4): 1.3823195
• Log P: 1.3823195
• Molar Refractivity: 56.3589 cm^3
• Polarizability: 21.997913 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%