N-butyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 815922
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N2O4S/c1-2-3-7-11-17(15,16)10-6-4-5-9(8-10)12(13)14/h4-6,8,11H,2-3,7H2,1H3
• InChIKey: OZIMAACTQKBWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-butyl-3-nitrobenzenesulfonamide
• Synonyms: N-BUTYL 3-NITROBENZENESULFONAMIDE

Database IDs

• CAS Number: 89840-72-2

CALCULATED PROPERTIES

• Acid pKa: 9.451079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0667927
• LogD (pH = 7.4): 2.063432
• Log P: 2.0668359
• Molar Refractivity: 63.3067 cm^3
• Polarizability: 24.913754 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%