2-(4-fluorophenyl)-1,3-thiazole-4-sulfonyl chloride

• ChemBase ID: 266675
• Molecular Formular: C9H5ClFNO2S2
• Molecular Mass: 277.7229032
• Monoisotopic Mass: 276.94342631
• SMILES: c1(S(=O)(=O)Cl)nc(sc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1scc(n1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5ClFNO2S2/c10-16(13,14)8-5-15-9(12-8)6-1-3-7(11)4-2-6/h1-5H
• InChIKey: XULJACLVRVTLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-thiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-thiazole-4-sulfonyl chloride
• Synonyms: 2-(4-fluorophenyl)-1,3-thiazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040023
• PubChem SID: 164322585
• PubChem CID: 47002784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3402712
• LogD (pH = 7.4): 3.3402712
• Log P: 3.3402712
• Molar Refractivity: 71.0921 cm^3
• Polarizability: 24.275927 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%