1-N,1-N-dimethyl-3-nitrobenzene-1,4-disulfonamide

• ChemBase ID: 254822
• Molecular Formular: C8H11N3O6S2
• Molecular Mass: 309.31944
• Monoisotopic Mass: 309.00892709
• SMILES: S(=O)(=O)(c1cc(c(S(=O)(=O)N)cc1)[N+](=O)[O-])N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11N3O6S2/c1-10(2)19(16,17)6-3-4-8(18(9,14)15)7(5-6)11(12)13/h3-5H,1-2H3,(H2,9,14,15)
• InChIKey: SXEKZNZEWZNZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-3-nitrobenzene-1,4-disulfonamide
• IUPAC Traditional name: 1-N,1-N-dimethyl-3-nitrobenzene-1,4-disulfonamide
• Synonyms: N~4~,N~4~-dimethyl-2-nitrobenzene-1,4-disulfonamide

Database IDs

• MDL Number: MFCD09863390
• PubChem SID: 164310732
• PubChem CID: 28818960

CALCULATED PROPERTIES

• Acid pKa: 8.231035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42807034
• LogD (pH = 7.4): -0.47988394
• Log P: -0.42735633
• Molar Refractivity: 67.4919 cm^3
• Polarizability: 26.745834 Å^3
• Polar Surface Area: 143.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%