2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid

• ChemBase ID: 231670
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c12c3c(SCC(=O)O)ccc1CCc2ccc3
• Canonical SMILES: OC(=O)CSc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C14H12O2S/c15-13(16)8-17-12-7-6-10-5-4-9-2-1-3-11(12)14(9)10/h1-3,6-7H,4-5,8H2,(H,15,16)
• InChIKey: ILIYQPKGPUGGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid
• Synonyms: (Acenaphthen-5-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03978346
• PubChem SID: 164287580
• PubChem CID: 2431658

CALCULATED PROPERTIES

• Acid pKa: 4.40259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1915123
• LogD (pH = 7.4): 0.43470165
• Log P: 3.320706
• Molar Refractivity: 69.7795 cm^3
• Polarizability: 27.881699 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.512

Product Information

• Purity: 95%