2-[(3-bromophenyl)sulfanyl]acetic acid

• ChemBase ID: 280064
• Molecular Formular: C8H7BrO2S
• Molecular Mass: 247.10898
• Monoisotopic Mass: 245.93501246
• SMILES: C(=O)(CSc1cc(Br)ccc1)O
• Canonical SMILES: OC(=O)CSc1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: UNNRBTRSXFWJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040613
• PubChem SID: 180665595
• PubChem CID: 13165663

CALCULATED PROPERTIES

• Acid pKa: 3.0416396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11238415
• LogD (pH = 7.4): -0.9325707
• Log P: 2.536865
• Molar Refractivity: 52.6719 cm^3
• Polarizability: 20.45783 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%