3,4-dimethyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 250789
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C)C)N
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c1-5-3-7(15(9,13)14)4-8(6(5)2)10(11)12/h3-4H,1-2H3,(H2,9,13,14)
• InChIKey: MXSQHPHMAHPHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dimethyl-5-nitrobenzenesulfonamide
• Synonyms: 3,4-dimethyl-5-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD07687329
• PubChem SID: 164306699
• PubChem CID: 7131501

CALCULATED PROPERTIES

• Acid pKa: 10.016162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5460918
• LogD (pH = 7.4): 1.5451736
• Log P: 1.5461036
• Molar Refractivity: 55.623 cm^3
• Polarizability: 21.129335 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%