2-(4-nitrobenzenesulfonyl)acetic acid

• ChemBase ID: 241973
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: SICAMBKGKQLIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-nitrobenzenesulfonyl)acetic acid
• Synonyms: [(4-nitrophenyl)sulfonyl]acetic acid

Database IDs

• CAS Number: 3937-94-8
• MDL Number: MFCD03983033
• PubChem SID: 164297883
• PubChem CID: 2367267

CALCULATED PROPERTIES

• Acid pKa: 2.220351
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3979464
• LogD (pH = 7.4): -2.8317695
• Log P: 0.6880895
• Molar Refractivity: 53.2219 cm^3
• Polarizability: 20.803059 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.458

Product Information

• Purity: 95%