1-N-cyclohexyl-1-N-methylbenzene-1,2-disulfonamide

• ChemBase ID: 254211
• Molecular Formular: C13H20N2O4S2
• Molecular Mass: 332.4389
• Monoisotopic Mass: 332.08644913
• SMILES: S(=O)(=O)(c1c(S(=O)(=O)N)cccc1)N(C1CCCCC1)C
• Canonical SMILES: CN(S(=O)(=O)c1ccccc1S(=O)(=O)N)C1CCCCC1
• InChI: InChI=1S/C13H20N2O4S2/c1-15(11-7-3-2-4-8-11)21(18,19)13-10-6-5-9-12(13)20(14,16)17/h5-6,9-11H,2-4,7-8H2,1H3,(H2,14,16,17)
• InChIKey: AAUVVCHGNHSEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-methylbenzene-1,2-disulfonamide
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-methylbenzene-1,2-disulfonamide
• Synonyms: N-cyclohexyl-N-methylbenzene-1,2-disulfonamide

Database IDs

• MDL Number: MFCD09802110
• PubChem SID: 164310121
• PubChem CID: 17511950

CALCULATED PROPERTIES

• Acid pKa: 8.934705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4317887
• LogD (pH = 7.4): 1.4208763
• Log P: 1.4319301
• Molar Refractivity: 81.1814 cm^3
• Polarizability: 33.1099 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%