5-fluoro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 19049
• Molecular Formular: C7H6ClFO3S
• Molecular Mass: 224.6371432
• Monoisotopic Mass: 223.97102095
• SMILES: S(=O)(=O)(c1cc(ccc1OC)F)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H6ClFO3S/c1-12-6-3-2-5(9)4-7(6)13(8,10)11/h2-4H,1H3
• InChIKey: LUEBMKPHZDSPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-Fluoro-2-methoxybenzene-1-sulfonyl chloride; 5-Fluoro-2-methoxybenzenesulfonyl chloride; 5-Fluoro-2-methoxybenzenesulphonyl chloride

Database IDs

• CAS Number: 67475-56-3
• MDL Number: MFCD03618459
• PubChem SID: 160982356
• PubChem CID: 2783409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9045795
• LogD (pH = 7.4): 1.9045795
• Log P: 1.9045795
• Molar Refractivity: 46.9318 cm^3
• Polarizability: 18.776869 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.2

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%