1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 233433
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H15NO3S/c1-10(14)11-4-6-12(7-5-11)17(15,16)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: JYLJULSIFMBCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrrolidine-1-sulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(pyrrolidin-1-ylsulfonyl)phenyl]ethanone

Database IDs

• CAS Number: 58722-33-1
• MDL Number: MFCD02261906
• PubChem SID: 164289343
• PubChem CID: 787672

CALCULATED PROPERTIES

• Acid pKa: 15.675832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9900737
• LogD (pH = 7.4): 0.9900737
• Log P: 0.9900737
• Molar Refractivity: 65.9531 cm^3
• Polarizability: 25.994986 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%