methyl 3-(chlorosulfonyl)-4-fluorobenzoate

• ChemBase ID: 263693
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)ccc1F)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-3-6(10)7(4-5)15(9,12)13/h2-4H,1H3
• InChIKey: OUXKMWVLGUQISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-4-fluorobenzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-4-fluorobenzoate
• Synonyms: methyl 3-(chlorosulfonyl)-4-fluorobenzoate

Database IDs

• MDL Number: MFCD11650667
• PubChem SID: 164319603
• PubChem CID: 43363650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0657277
• LogD (pH = 7.4): 2.0657277
• Log P: 2.0657277
• Molar Refractivity: 52.4939 cm^3
• Polarizability: 20.75066 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%