(4-chloro-3-nitrobenzenesulfonyl)sodium

• ChemBase ID: 230660
• Molecular Formular: C6H3ClNNaO4S
• Molecular Mass: 243.60009
• Monoisotopic Mass: 242.93690054
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)[Na]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)[Na]
• InChI: InChI=1S/C6H3ClNO4S.Na/c7-5-2-1-4(13(11)12)3-6(5)8(9)10;/h1-3H
• InChIKey: VWNMASCWQXPGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrobenzenesulfonyl)sodium
• IUPAC Traditional name: (4-chloro-3-nitrobenzenesulfonyl)sodium
• Synonyms: [(4-chloro-3-nitrophenyl)sulfonyl]sodium

Database IDs

• MDL Number: MFCD06796668
• PubChem SID: 164286570
• PubChem CID: 5169128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3562
• LogD (pH = 7.4): 0.3562
• Log P: 0.3562
• Molar Refractivity: 46.2454 cm^3
• Polarizability: 20.154753 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%