4-fluoro-3-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 261890
• Molecular Formular: C7H6ClFO4S2
• Molecular Mass: 272.7015432
• Monoisotopic Mass: 271.93800657
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO4S2/c1-14(10,11)7-4-5(15(8,12)13)2-3-6(7)9/h2-4H,1H3
• InChIKey: RLXOANSRXCHLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 4-fluoro-3-methanesulfonylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12913017
• PubChem SID: 164317800
• PubChem CID: 25139895

CALCULATED PROPERTIES

• Acid pKa: 19.517487
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90255934
• LogD (pH = 7.4): 0.90255934
• Log P: 0.90255934
• Molar Refractivity: 54.4722 cm^3
• Polarizability: 22.338875 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%