3-fluoro-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 243799
• Molecular Formular: C11H11ClFNO3S
• Molecular Mass: 291.7263432
• Monoisotopic Mass: 291.01322012
• SMILES: S(=O)(=O)(c1cc(c(C(=O)N2CCCC2)cc1)F)Cl
• Canonical SMILES: Fc1cc(ccc1C(=O)N1CCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClFNO3S/c12-18(16,17)8-3-4-9(10(13)7-8)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
• InChIKey: BZALSABOOSSXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
• Synonyms: 3-fluoro-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16508642
• PubChem SID: 164299709
• PubChem CID: 61709873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7660407
• LogD (pH = 7.4): 1.7660407
• Log P: 1.7660407
• Molar Refractivity: 66.8814 cm^3
• Polarizability: 25.703796 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%