methyl 3-nitro-4-sulfamoylbenzoate

• ChemBase ID: 254823
• Molecular Formular: C8H8N2O6S
• Molecular Mass: 260.22392
• Monoisotopic Mass: 260.01030699
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O6S/c1-16-8(11)5-2-3-7(17(9,14)15)6(4-5)10(12)13/h2-4H,1H3,(H2,9,14,15)
• InChIKey: FHECBLXLCWBLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3-nitro-4-sulfamoylbenzoate
• Synonyms: methyl 3-nitro-4-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD18917227
• PubChem SID: 164310733
• PubChem CID: 53532521

CALCULATED PROPERTIES

• Acid pKa: 8.30957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52214175
• LogD (pH = 7.4): 0.4783572
• Log P: 0.52273774
• Molar Refractivity: 57.5659 cm^3
• Polarizability: 22.181696 Å^3
• Polar Surface Area: 132.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%