2-chloro-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 164473
• Molecular Formular: C6H4ClNO5S
• Molecular Mass: 237.61766
• Monoisotopic Mass: 236.94987091
• SMILES: c1(ccc(c(c1)S(=O)(=O)O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)Cl
• InChI: InChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)
• InChIKey: GNTARUIZNIWBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-chloro-5-nitrobenzenesulfonic acid
• Synonyms: 1-Chloro-4-nitrobenzene-2-sulfonic Acid; 3-Sulfo-4-chloronitrobenzene; NSC 5375; 2-Chloro-5-nitrobenzenesulfonic Acid

Database IDs

• CAS Number: 96-73-1
• PubChem SID: 162258608
• PubChem CID: 7310

CALCULATED PROPERTIES

• Acid pKa: -3.3945208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6782173
• LogD (pH = 7.4): -0.6782174
• Log P: 1.6981814
• Molar Refractivity: 48.81 cm^3
• Polarizability: 19.030748 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Ether; Ethyl Acetate
• Apperance: Tan Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator