1-N-methylbenzene-1,4-disulfonamide

• ChemBase ID: 276068
• Molecular Formular: C7H10N2O4S2
• Molecular Mass: 250.2953
• Monoisotopic Mass: 250.00819881
• SMILES: S(=O)(=O)(c1ccc(S(=O)(=O)N)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O4S2/c1-9-15(12,13)7-4-2-6(3-5-7)14(8,10)11/h2-5,9H,1H3,(H2,8,10,11)
• InChIKey: QWMGQMVXUZNDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methylbenzene-1,4-disulfonamide
• IUPAC Traditional name: 1-N-methylbenzene-1,4-disulfonamide
• Synonyms: 1-N-methylbenzene-1,4-disulfonamide

Database IDs

• MDL Number: MFCD11204814
• PubChem SID: 164331978
• PubChem CID: 37594604

CALCULATED PROPERTIES

• Acid pKa: 9.382687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59106696
• LogD (pH = 7.4): -0.5950034
• Log P: -0.5910166
• Molar Refractivity: 55.2705 cm^3
• Polarizability: 22.868896 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%