5-methanesulfonyl-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 798435
• Molecular Formular: C8H6N2O6S
• Molecular Mass: 258.20804
• Monoisotopic Mass: 257.99465692
• SMILES: c12oc(=O)[nH]c1cc(c(c2)[N+](=O)[O-])S(=O)(=O)C
• Canonical SMILES: O=c1[nH]c2c(o1)cc(c(c2)S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O6S/c1-17(14,15)7-2-4-6(16-8(11)9-4)3-5(7)10(12)13/h2-3H,1H3,(H,9,11)
• InChIKey: MVPPGNRJNZBDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methanesulfonyl-6-nitro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-methylsulfonyl-6-nitro-3h-1,3-benzoxazol-2-one

Database IDs

• CAS Number: 31770-95-3

CALCULATED PROPERTIES

• Acid pKa: 9.059652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11180562
• LogD (pH = 7.4): 0.102986544
• Log P: 0.11191935
• Molar Refractivity: 56.5883 cm^3
• Polarizability: 21.485931 Å^3
• Polar Surface Area: 115.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%