2-{[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 263357
• Molecular Formular: C9H8Cl2O2S
• Molecular Mass: 251.12962
• Monoisotopic Mass: 249.96220586
• SMILES: c1(c(ccc(c1)Cl)CSCC(=O)O)Cl
• Canonical SMILES: OC(=O)CSCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(8(11)3-7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: GWTAKOPAASARET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid
• Synonyms: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD02755447
• PubChem SID: 164319267
• PubChem CID: 302763

CALCULATED PROPERTIES

• Acid pKa: 3.518409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.245044
• LogD (pH = 7.4): -0.1507922
• Log P: 3.2190135
• Molar Refractivity: 59.3953 cm^3
• Polarizability: 23.258034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%