2-bromo-5-(ethylsulfanyl)benzoic acid

• ChemBase ID: 248685
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: c1(C(=O)O)c(ccc(c1)SCC)Br
• Canonical SMILES: CCSc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C9H9BrO2S/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: FGATZJGBGNTJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(ethylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(ethylsulfanyl)benzoic acid
• Synonyms: 2-bromo-5-(ethylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD22483984
• PubChem SID: 164304595
• PubChem CID: 71758563

CALCULATED PROPERTIES

• Acid pKa: 3.1266859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9349818
• LogD (pH = 7.4): -0.17664576
• Log P: 3.2808285
• Molar Refractivity: 58.4937 cm^3
• Polarizability: 22.241531 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%