2-methyl-3-nitro-5-sulfamoylbenzoic acid

• ChemBase ID: 276462
• Molecular Formular: C8H8N2O6S
• Molecular Mass: 260.22392
• Monoisotopic Mass: 260.01030699
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C(=O)O)C)N
• Canonical SMILES: OC(=O)c1cc(cc(c1C)[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O6S/c1-4-6(8(11)12)2-5(17(9,15)16)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)(H2,9,15,16)
• InChIKey: IBHZUXQNTMJESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-methyl-3-nitro-5-sulfamoylbenzoic acid
• Synonyms: 2-methyl-3-nitro-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD18627297
• PubChem SID: 164332372
• PubChem CID: 54594200

CALCULATED PROPERTIES

• Acid pKa: 3.2824268
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5092643
• LogD (pH = 7.4): -2.740465
• Log P: 0.69026506
• Molar Refractivity: 57.838 cm^3
• Polarizability: 21.884037 Å^3
• Polar Surface Area: 143.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%