4-cyclopropaneamido-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 259405
• Molecular Formular: C10H9ClFNO3S
• Molecular Mass: 277.6997632
• Monoisotopic Mass: 276.99757005
• SMILES: S(=O)(=O)(c1c(cc(NC(=O)C2CC2)cc1)F)Cl
• Canonical SMILES: O=C(C1CC1)Nc1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClFNO3S/c11-17(15,16)9-4-3-7(5-8(9)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)
• InChIKey: HBCPWRUZQDEUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropaneamido-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyclopropaneamido-2-fluorobenzenesulfonyl chloride
• Synonyms: 4-cyclopropaneamido-2-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09044942
• PubChem SID: 164315315
• PubChem CID: 16772622

CALCULATED PROPERTIES

• Acid pKa: 12.791509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0797575
• LogD (pH = 7.4): 2.0797558
• Log P: 2.0797575
• Molar Refractivity: 62.7308 cm^3
• Polarizability: 24.080605 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.056

Product Information

• Purity: 95%