2-[(2-nitrophenyl)sulfanyl]acetic acid

• ChemBase ID: 238272
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: [N+](=O)(c1c(SCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: PINPTHMYKLERLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-nitrophenyl)sulfanyl]acetic acid
• Synonyms: [(2-nitrophenyl)thio]acetic acid

Database IDs

• CAS Number: 6375-65-1
• MDL Number: MFCD02975879
• PubChem SID: 164294182
• PubChem CID: 807911

CALCULATED PROPERTIES

• Acid pKa: 2.9299977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81783515
• LogD (pH = 7.4): -1.7742379
• Log P: 1.7080965
• Molar Refractivity: 52.3738 cm^3
• Polarizability: 19.549349 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.747

Product Information

• Purity: 95%