9-nitro-2-oxa-3λ6-thiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,3-dione

• ChemBase ID: 138076
• Molecular Formular: C10H5NO5S
• Molecular Mass: 251.2154
• Monoisotopic Mass: 250.98884327
• SMILES: c1cc2c(ccc3c2c(c1)S(=O)(=O)O3)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3S(=O)(=O)O2
• InChI: InChI=1S/C10H5NO5S/c12-11(13)7-4-5-8-10-6(7)2-1-3-9(10)17(14,15)16-8/h1-5H
• InChIKey: LBUZGRSPGBLKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-nitro-2-oxa-3λ^6-thiatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaene-3,3-dione
• IUPAC Traditional name: 9-nitro-2-oxa-3λ^6-thiatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaene-3,3-dione
• Synonyms: 6-Nitronaphth[1,8-cd]-1,2-oxathiole 2,2-dioxide; 6-硝基萘[1,8-cd]-1,2-氧硫杂环戊二烯 2,2-二氧化物

Database IDs

• CAS Number: 91586-81-1
• MDL Number: MFCD00012398
• PubChem SID: 162232334
• PubChem CID: 388548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1462867
• LogD (pH = 7.4): 2.1462867
• Log P: 2.1462867
• Molar Refractivity: 58.6573 cm^3
• Polarizability: 23.840591 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H5NO5S

DETAILS

Sigma Aldrich - 310662

Application
Coupling reagent for peptide synthesis.