12-nitro-8$l^{6}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-8,8-dione

• ChemBase ID: 110801
• Molecular Formular: C12H7NO4S
• Molecular Mass: 261.25328
• Monoisotopic Mass: 261.00957871
• SMILES: [O-][N+](=O)c1cc2c(cc1)S(=O)(=O)c1ccccc21
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C12H7NO4S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,16)17/h1-7H
• InChIKey: RKNBFSKANRFUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-nitro-8$l^{6}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-8,8-dione
• IUPAC Traditional name: 12-nitro-8$l^{6}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-8,8-dione
• Synonyms: 2-NITRODIBENZOTHIOPHENE-5-DIOXIDE

Database IDs

• PubChem SID: 162106417
• PubChem CID: 363889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5420442
• LogD (pH = 7.4): 2.5420442
• Log P: 2.5420442
• Molar Refractivity: 65.9931 cm^3
• Polarizability: 26.880592 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216397

MP Biomedicals Rare Chemical collection