2-nitro-N-(prop-2-en-1-yloxy)benzene-1-sulfonamide

• ChemBase ID: 290124
• Molecular Formular: C9H10N2O5S
• Molecular Mass: 258.2511
• Monoisotopic Mass: 258.03104243
• SMILES: O=S(=O)(c1ccccc1[N+](=O)[O-])NOCC=C
• Canonical SMILES: C=CCONS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5S/c1-2-7-16-10-17(14,15)9-6-4-3-5-8(9)11(12)13/h2-6,10H,1,7H2
• InChIKey: LCFNIMWVJDLNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(prop-2-en-1-yloxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-(prop-2-en-1-yloxy)benzenesulfonamide
• Synonyms: N-(Allyloxy)-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 359442-67-4
• PubChem SID: 180675655
• PubChem CID: 15497911

CALCULATED PROPERTIES

• Acid pKa: 8.046731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6339247
• LogD (pH = 7.4): 1.9880134
• Log P: 1.6252896
• Molar Refractivity: 59.946 cm^3
• Polarizability: 23.594217 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%