4-amino-3-chlorobenzene-1-sulfonyl fluoride

• ChemBase ID: 93777
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)Cl)F
• Canonical SMILES: Nc1ccc(cc1Cl)S(=O)(=O)F
• InChI: InChI=1S/C6H5ClFNO2S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3H,9H2
• InChIKey: PYRUUCYNAXPEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorobenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 4-amino-3-chlorobenzenesulfonyl fluoride
• Synonyms: 4-Amino-3-chlorobenzenesulphonyl fluoride 98%

Database IDs

• CAS Number: 1996-51-6
• MDL Number: MFCD00042152
• PubChem SID: 162080443
• PubChem CID: 282751

CALCULATED PROPERTIES

• Acid pKa: 17.425884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4070768
• LogD (pH = 7.4): 1.4070783
• Log P: 1.4070783
• Molar Refractivity: 45.1224 cm^3
• Polarizability: 17.420147 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131°C

Safety Information

• Storage Warning: Corrosive