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

• ChemBase ID: 39644
• Molecular Formular: C12H9ClO2S2
• Molecular Mass: 284.78166
• Monoisotopic Mass: 283.97324921
• SMILES: c1(c(ccs1)SCc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CSc1ccsc1C(=O)O
• InChI: InChI=1S/C12H9ClO2S2/c13-9-3-1-8(2-4-9)7-17-10-5-6-16-11(10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: XPAOYGCCEDPYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663876
• PubChem SID: 161002951
• PubChem CID: 2765069

CALCULATED PROPERTIES

• Acid pKa: 3.2717435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1870313
• LogD (pH = 7.4): 0.96473336
• Log P: 4.396667
• Molar Refractivity: 72.4296 cm^3
• Polarizability: 27.720152 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 211 °C; 208-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%