3-(ethanesulfonyl)pyridine-2-sulfonamide

• ChemBase ID: 797005
• Molecular Formular: C7H10N2O4S2
• Molecular Mass: 250.2953
• Monoisotopic Mass: 250.00819881
• SMILES: n1c(c(ccc1)S(=O)(=O)CC)S(=O)(=O)N
• Canonical SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O4S2/c1-2-14(10,11)6-4-3-5-9-7(6)15(8,12)13/h3-5H,2H2,1H3,(H2,8,12,13)
• InChIKey: ZVAJJLYQUHJURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)pyridine-2-sulfonamide
• IUPAC Traditional name: 3-(ethanesulfonyl)pyridine-2-sulfonamide
• Synonyms: 3-(Ethylsulfonyl)pyridine-2-sulfonaMide

Database IDs

• CAS Number: 117671-01-9

CALCULATED PROPERTIES

• Acid pKa: 7.768411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6967003
• LogD (pH = 7.4): -0.82870114
• Log P: -0.6946326
• Molar Refractivity: 55.0417 cm^3
• Polarizability: 22.708836 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%