2-(naphthalen-2-ylsulfanyl)acetic acid

• ChemBase ID: 110761
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: OC(=O)CSc1ccc2ccccc2c1
• Canonical SMILES: OC(=O)CSc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
• InChIKey: VMZMOCBDKZHRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (naphthalen-2-ylsulfanyl)acetic acid
• Synonyms: β-(NAPHTHYLMERCAPTO)ACETIC ACID; 2-(naphthalen-2-ylsulfanyl)acetic acid

Database IDs

• MDL Number: MFCD00042708
• PubChem SID: 162106462
• PubChem CID: 66728

CALCULATED PROPERTIES

• Acid pKa: 4.3706455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.598858
• LogD (pH = 7.4): -0.15286714
• Log P: 2.757589
• Molar Refractivity: 61.4993 cm^3
• Polarizability: 25.087328 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.058

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05216228

MP Biomedicals Rare Chemical collection