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

• ChemBase ID: 241871
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: [N+](=O)(c1ccc(SC(C(=O)O)C)cc1)[O-]
• Canonical SMILES: OC(=O)C(Sc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO4S/c1-6(9(11)12)15-8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
• InChIKey: ACSMBGHECSLDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-nitrophenyl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-nitrophenyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD06368074
• PubChem SID: 164297781
• PubChem CID: 351225

CALCULATED PROPERTIES

• Acid pKa: 3.0184994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16882616
• LogD (pH = 7.4): -1.1954937
• Log P: 2.2768607
• Molar Refractivity: 56.8677 cm^3
• Polarizability: 21.362577 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%