3-[(2-fluorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 250792
• Molecular Formular: C9H9FO2S
• Molecular Mass: 200.2299632
• Monoisotopic Mass: 200.03072875
• SMILES: C(=O)(CCSc1c(F)cccc1)O
• Canonical SMILES: OC(=O)CCSc1ccccc1F
• InChI: InChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: JPMXZLIXJBBIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(2-fluorophenyl)thio]propanoic acid

Database IDs

• CAS Number: 21243-09-4
• MDL Number: MFCD06208520
• PubChem SID: 164306702
• PubChem CID: 7131505

CALCULATED PROPERTIES

• Acid pKa: 3.8829653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7332645
• LogD (pH = 7.4): -0.8669257
• Log P: 2.355383
• Molar Refractivity: 49.8665 cm^3
• Polarizability: 19.129553 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%