1-[1-(benzenesulfonyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 79078
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: S(=O)(=O)(n1c(ccc1)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO3S/c1-10(14)12-8-5-9-13(12)17(15,16)11-6-3-2-4-7-11/h2-9H,1H3
• InChIKey: HJDMXZKPGSYRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)pyrrol-2-yl]ethanone
• Synonyms: 1-[1-(phenylsulphonyl)-1H-pyrrol-2-yl]ethan-1-one; 1-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]ethan-1-one; 2-Acetyl-1-(phenylsulfonyl)pyrrole; 2-乙酰-1-(苯基磺酰基)吡咯

Database IDs

• CAS Number: 86688-88-2
• MDL Number: MFCD00067763
• PubChem SID: 162043841; 24867472
• PubChem CID: 706406

CALCULATED PROPERTIES

• Acid pKa: 15.612789
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4601526
• LogD (pH = 7.4): 1.4601526
• Log P: 1.4601526
• Molar Refractivity: 64.1174 cm^3
• Polarizability: 25.505932 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11NO3S

DETAILS

Sigma Aldrich - 438812

Packaging
1, 5 g in glass bottle