2-[(4-nitrophenyl)sulfanyl]acetic acid

• ChemBase ID: 41769
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: c1c(ccc(c1)SCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: AMSJBNMFXXARTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-nitrophenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-Nitrophenyl)sulfanyl]acetic acid; [(4-Nitrophenyl)sulphanyl]acetic acid, [(4-Nitrophenyl)mercapto]acetic acid; [(4-Nitrophenyl)thio]acetic acid

Database IDs

• CAS Number: 3406-75-5
• MDL Number: MFCD00024709
• PubChem SID: 162046532
• PubChem CID: 59547

CALCULATED PROPERTIES

• Acid pKa: 2.9116945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8342447
• LogD (pH = 7.4): -1.776085
• Log P: 1.7080965
• Molar Refractivity: 52.3738 cm^3
• Polarizability: 19.541088 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C
• Hydrophobicity(logP): 1.747

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%