2-(8-chloronaphthalen-1-yl)-2-sulfanylacetic acid

• ChemBase ID: 111740
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: OC(=O)C(S)c1cccc2c1c(Cl)ccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1c(Cl)ccc2)S
• InChI: InChI=1S/C12H9ClO2S/c13-9-6-2-4-7-3-1-5-8(10(7)9)11(16)12(14)15/h1-6,11,16H,(H,14,15)
• InChIKey: DDQYNFUDGCLWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloronaphthalen-1-yl)-2-sulfanylacetic acid
• IUPAC Traditional name: (8-chloronaphthalen-1-yl)(sulfanyl)acetic acid
• Synonyms: 8-CHLORO-1-NAPTHYL MERCAPTO ACETIC ACID

Database IDs

• CAS Number: 129-94-2
• PubChem SID: 162097100
• PubChem CID: 44135448

CALCULATED PROPERTIES

• Acid pKa: 4.0372343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0593677
• LogD (pH = 7.4): 0.39270154
• Log P: 3.5331705
• Molar Refractivity: 66.0858 cm^3
• Polarizability: 26.948856 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254°C

DETAILS

MP Biomedicals - 05220680

MP Biomedicals Rare Chemical collection