methyl 2-[(fluorosulfonyl)methyl]benzoate

• ChemBase ID: 284580
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(Cc1c(C(=O)OC)cccc1)F
• Canonical SMILES: COC(=O)c1ccccc1CS(=O)(=O)F
• InChI: InChI=1S/C9H9FO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
• InChIKey: QLOANAOVRLNZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(fluorosulfonyl)methyl]benzoate
• IUPAC Traditional name: methyl 2-[(fluorosulfonyl)methyl]benzoate
• Synonyms: methyl 2-[(fluorosulfonyl)methyl]benzoate

Database IDs

• MDL Number: MFCD20502226
• PubChem SID: 180670111
• PubChem CID: 54596066

CALCULATED PROPERTIES

• Acid pKa: 16.980562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3975728
• LogD (pH = 7.4): 1.3975728
• Log P: 1.3975728
• Molar Refractivity: 52.2299 cm^3
• Polarizability: 20.645864 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%