{10-oxo-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}oxidanesulfonic acid

• ChemBase ID: 177912
• Molecular Formular: C13H9NO6S
• Molecular Mass: 307.27866
• Monoisotopic Mass: 307.01505801
• SMILES: C1(=O)Nc2c(Oc3c1cccc3)cc(cc2)OS(=O)(=O)O
• Canonical SMILES: O=C1Nc2ccc(cc2Oc2c1cccc2)OS(=O)(=O)O
• InChI: InChI=1S/C13H9NO6S/c15-13-9-3-1-2-4-11(9)19-12-7-8(20-21(16,17)18)5-6-10(12)14-13/h1-7H,(H,14,15)(H,16,17,18)
• InChIKey: VAJPEDBLFSUKLQ-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-5-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-5-yl}oxidanesulfonic acid
• Synonyms: 7-(Sulfooxy)dibenz[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• CAS Number: 88373-20-0
• PubChem SID: 164233822
• PubChem CID: 71752259

CALCULATED PROPERTIES

• Acid pKa: -2.4676309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5631391
• LogD (pH = 7.4): -0.5658507
• Log P: -0.30989954
• Molar Refractivity: 73.747 cm^3
• Polarizability: 28.363003 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S689055

A metabolite of Dibenzoxazepine.

REFERENCES

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