{10-oxo-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxidanesulfonic acid

• ChemBase ID: 177918
• Molecular Formular: C13H9NO6S
• Molecular Mass: 307.27866
• Monoisotopic Mass: 307.01505801
• SMILES: C1(=O)Nc2c(Oc3c1cccc3)cccc2OS(=O)(=O)O
• Canonical SMILES: O=C1Nc2c(Oc3c1cccc3)cccc2OS(=O)(=O)O
• InChI: InChI=1S/C13H9NO6S/c15-13-8-4-1-2-5-9(8)19-10-6-3-7-11(12(10)14-13)20-21(16,17)18/h1-7H,(H,14,15)(H,16,17,18)
• InChIKey: YINRFPLPYWZUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {10-oxo-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxidanesulfonic acid
• IUPAC Traditional name: {10-oxo-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxidanesulfonic acid
• Synonyms: 9-(Sulfooxy)dibenz[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• CAS Number: 88373-18-6
• PubChem SID: 164233828
• PubChem CID: 71752264

CALCULATED PROPERTIES

• Acid pKa: -2.4172053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08659224
• LogD (pH = 7.4): 0.063488185
• Log P: 2.4632933
• Molar Refractivity: 73.747 cm^3
• Polarizability: 28.365093 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S689080

A metabolite of Dibenzoxazepine.

REFERENCES

• French, M.C. et al.: Xenobiotica, 13, 345 (1983)