2-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 276930
• Molecular Formular: C10H11BrO2S
• Molecular Mass: 275.16214
• Monoisotopic Mass: 273.96631259
• SMILES: C(C(=O)O)(Sc1ccc(Br)cc1)(C)C
• Canonical SMILES: OC(=O)C(Sc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H11BrO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: RPYIWZPTHRVHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 2-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD03426154
• PubChem SID: 164332840
• PubChem CID: 1502012

CALCULATED PROPERTIES

• Acid pKa: 3.2268353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2863482
• LogD (pH = 7.4): 0.09779421
• Log P: 3.5383952
• Molar Refractivity: 61.8791 cm^3
• Polarizability: 24.080763 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%