2-methyl-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 293902
• Molecular Formular: C7H7NO5S
• Molecular Mass: 217.19918
• Monoisotopic Mass: 217.00449333
• SMILES: O=S(=O)(c1cc([N+](=O)[O-])ccc1C)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C
• InChI: InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
• InChIKey: ZDTXQHVBLWYPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-methyl-5-nitrobenzenesulfonic acid
• Synonyms: 2-Methyl-5-nitrobenzenesulfonic acid

Database IDs

• CAS Number: 121-03-9
• MDL Number: MFCD00024914
• PubChem SID: 180679433
• PubChem CID: 8458

CALCULATED PROPERTIES

• Acid pKa: -2.72002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7688401
• LogD (pH = 7.4): -0.7688407
• Log P: 1.6075581
• Molar Refractivity: 48.0422 cm^3
• Polarizability: 18.745605 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%