3-{[(3,4-dichlorophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid

• ChemBase ID: 39618
• Molecular Formular: C12H8Cl2O2S2
• Molecular Mass: 319.22672
• Monoisotopic Mass: 317.93427686
• SMILES: c1(c(ccs1)SCc1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: UCHDVTOVFHVWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid
• Synonyms: 3-[(3,4-Dichlorobenzyl)sulfanyl]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00663856
• PubChem SID: 161002925
• PubChem CID: 2765033

CALCULATED PROPERTIES

• Acid pKa: 3.2717433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7910757
• LogD (pH = 7.4): 1.5687779
• Log P: 5.000712
• Molar Refractivity: 77.2344 cm^3
• Polarizability: 29.678528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189 - 190 °C; 189-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%