N,N-dimethyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 813612
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)N(C)C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H10N2O4S/c1-9(2)15(13,14)8-5-3-4-7(6-8)10(11)12/h3-6H,1-2H3
• InChIKey: SIAFPFYUZDZDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-nitrobenzenesulfonamide
• Synonyms: N,N-DIMETHYL 3-NITROBENZENESULFONAMIDE

Database IDs

• CAS Number: 26199-83-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96661294
• LogD (pH = 7.4): 0.96661294
• Log P: 0.96661294
• Molar Refractivity: 54.3298 cm^3
• Polarizability: 21.26951 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%