5-[(4-chlorophenyl)sulfanyl]furan-2-carboxylic acid

• ChemBase ID: 249012
• Molecular Formular: C11H7ClO3S
• Molecular Mass: 254.68948
• Monoisotopic Mass: 253.98044276
• SMILES: c1(oc(cc1)Sc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7ClO3S/c12-7-1-3-8(4-2-7)16-10-6-5-9(15-10)11(13)14/h1-6H,(H,13,14)
• InChIKey: BKWAAVNVNRWIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfanyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfanyl]furan-2-carboxylic acid
• Synonyms: 5-[(4-chlorophenyl)sulfanyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD00667263
• PubChem SID: 164304922
• PubChem CID: 12341996

CALCULATED PROPERTIES

• Acid pKa: 3.1208615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2218963
• LogD (pH = 7.4): 0.114801645
• Log P: 3.5731604
• Molar Refractivity: 62.4473 cm^3
• Polarizability: 24.104605 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 4.196

Product Information

• Purity: 95%