4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylic acid

• ChemBase ID: 82684
• Molecular Formular: C11H7ClO2S2
• Molecular Mass: 270.75508
• Monoisotopic Mass: 269.95759914
• SMILES: S(c1cscc1C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1cscc1C(=O)O
• InChI: InChI=1S/C11H7ClO2S2/c12-7-1-3-8(4-2-7)16-10-6-15-5-9(10)11(13)14/h1-6H,(H,13,14)
• InChIKey: UKDSGGJQRSNTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]thiophene-3-carboxylic acid
• Synonyms: 4-[(4-Chlorophenyl)sulphanyl]thiophene-3-carboxylic acid; 4-[(4-Chlorophenyl)thio]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 149609-86-9
• MDL Number: MFCD00052149
• PubChem SID: 162069803
• PubChem CID: 2778946

CALCULATED PROPERTIES

• Acid pKa: 3.4627442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.176603
• LogD (pH = 7.4): 0.817884
• Log P: 4.204065
• Molar Refractivity: 67.9089 cm^3
• Polarizability: 25.877947 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%