2-fluoroethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 294278
• Molecular Formular: C9H11FO3S
• Molecular Mass: 218.2452432
• Monoisotopic Mass: 218.04129343
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCF
• Canonical SMILES: FCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: XNRDLSNSMTUXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoroethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-fluoroethyl 4-methylbenzenesulfonate
• Synonyms: 2-Fluoroethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 383-50-6
• MDL Number: MFCD01658061
• PubChem SID: 180679809
• PubChem CID: 256019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2465243
• LogD (pH = 7.4): 2.2465243
• Log P: 2.2465243
• Molar Refractivity: 50.8042 cm^3
• Polarizability: 20.38722 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%