2-(2-nitrobenzenesulfonyl)acetic acid

• ChemBase ID: 113767
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: MWXQLKQDSAWKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (2-nitrobenzenesulfonyl)acetic acid
• Synonyms: [(2-Nitrophenyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD00182668
• PubChem SID: 162098841
• PubChem CID: 726917

CALCULATED PROPERTIES

• Acid pKa: 2.2589517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3728724
• LogD (pH = 7.4): -2.830887
• Log P: 0.6880895
• Molar Refractivity: 53.2219 cm^3
• Polarizability: 20.806957 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.542

Product Information

• Purity: 95+%