2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 257828
• Molecular Formular: C14H11BrO2S
• Molecular Mass: 323.20494
• Monoisotopic Mass: 321.96631259
• SMILES: c1(C(=O)O)c(SCc2ccc(Br)cc2)cccc1
• Canonical SMILES: Brc1ccc(cc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: ITEYFCUZWSWOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(4-bromobenzyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD02317467
• PubChem SID: 164313738
• PubChem CID: 3584842

CALCULATED PROPERTIES

• Acid pKa: 3.4041922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.564929
• LogD (pH = 7.4): 1.2466414
• Log P: 4.648494
• Molar Refractivity: 78.3577 cm^3
• Polarizability: 29.880123 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 4.239

Product Information

• Purity: 95%