3-fluoro-2-(phenylsulfanyl)benzoic acid

• ChemBase ID: 248941
• Molecular Formular: C13H9FO2S
• Molecular Mass: 248.2727632
• Monoisotopic Mass: 248.03072875
• SMILES: c1(c(Sc2ccccc2)c(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1Sc1ccccc1)F
• InChI: InChI=1S/C13H9FO2S/c14-11-8-4-7-10(13(15)16)12(11)17-9-5-2-1-3-6-9/h1-8H,(H,15,16)
• InChIKey: JIZJNRZGBLOIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(phenylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-fluoro-2-(phenylsulfanyl)benzoic acid
• Synonyms: 3-fluoro-2-(phenylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD18005180
• PubChem SID: 164304851
• PubChem CID: 62648901

CALCULATED PROPERTIES

• Acid pKa: 3.0537407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.548923
• LogD (pH = 7.4): 0.49442574
• Log P: 3.96228
• Molar Refractivity: 66.2147 cm^3
• Polarizability: 24.959421 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.834

Product Information

• Purity: 95%