2-(4-nitrobenzenesulfinyl)acetic acid

• ChemBase ID: 263189
• Molecular Formular: C8H7NO5S
• Molecular Mass: 229.20988
• Monoisotopic Mass: 229.00449333
• SMILES: [N+](=O)(c1ccc(S(=O)CC(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)CS(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5S/c10-8(11)5-15(14)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: QPJSCXVOHBMWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrobenzenesulfinyl)acetic acid
• IUPAC Traditional name: (4-nitrobenzenesulfinyl)acetic acid
• Synonyms: 2-[(4-nitrobenzene)sulfinyl]acetic acid

Database IDs

• MDL Number: MFCD13196003
• PubChem SID: 164319099
• PubChem CID: 14434754

CALCULATED PROPERTIES

• Acid pKa: 2.5842144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2405064
• LogD (pH = 7.4): -2.9263773
• Log P: 0.5811956
• Molar Refractivity: 53.7455 cm^3
• Polarizability: 20.170229 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%