2-[(4-fluorophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 37624
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: S(=O)(=O)(CC(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: STQLDAZMDJUSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-fluorophenyl)methanesulfonylacetic acid
• Synonyms: [(4-Fluorobenzyl)sulfonyl]acetic acid; 2-(4-Fluorobenzylsulfonyl)acetic acid; (4-Fluoro-alpha-tolulenesulfonyl)acetic acid; (4-氟-α-甲苯磺酰)醋酸

Database IDs

• CAS Number: 222639-41-0
• MDL Number: MFCD06208212
• PubChem SID: 161000931
• PubChem CID: 11447598

CALCULATED PROPERTIES

• Acid pKa: 3.2426739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5841681
• LogD (pH = 7.4): -2.784683
• Log P: 0.6529435
• Molar Refractivity: 51.1146 cm^3
• Polarizability: 20.394384 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 145°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%