2-chloro-3,5-dinitrobenzene-1-sulfonic acid

• ChemBase ID: 112504
• Molecular Formular: C6H3ClN2O7S
• Molecular Mass: 282.61522
• Monoisotopic Mass: 281.93494913
• SMILES: OS(=O)(=O)c1cc(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)O)Cl
• InChI: InChI=1S/C6H3ClN2O7S/c7-6-4(9(12)13)1-3(8(10)11)2-5(6)17(14,15)16/h1-2H,(H,14,15,16)
• InChIKey: ODEUZCDONYETMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-dinitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-chloro-3,5-dinitrobenzenesulfonic acid
• Synonyms: 2-CHLORO-3,5-DINITROBENZENESULFONIC ACID PRACTICAL GRADE

Database IDs

• CAS Number: 4515-26-8
• PubChem SID: 162097495
• PubChem CID: 78272

CALCULATED PROPERTIES

• Acid pKa: -3.6421769
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.73823315
• LogD (pH = 7.4): -0.7382332
• Log P: 1.6381656
• Molar Refractivity: 56.1347 cm^3
• Polarizability: 21.202866 Å^3
• Polar Surface Area: 146.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248°C

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05224448

MP Biomedicals Rare Chemical collection