(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate

C13H9NO6S — CID 71752256

IUPAC(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate
SMILESO=C1Nc2ccccc2Oc2c(OS(=O)(=O)O)cccc21
InChIInChI=1S/C13H9NO6S/c15-13-8-4-3-7-11(20-21(16,17)18)12(8)19-10-6-2-1-5-9(10)14-13/h1-7H,(H,14,15)(H,16,17,18)
InChIKeyBQDIANYAWKOFHE-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.23
Rot. Bonds2

About (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate

(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate (PubChem CID 71752256) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate
PubChem CID71752256
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Name(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate
SMILESO=C1Nc2ccccc2Oc2c(OS(=O)(=O)O)cccc21
InChIInChI=1S/C13H9NO6S/c15-13-8-4-3-7-11(20-21(16,17)18)12(8)19-10-6-2-1-5-9(10)14-13/h1-7H,(H,14,15)(H,16,17,18)
InChIKeyBQDIANYAWKOFHE-UHFFFAOYSA-N
XLogP2.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate?
The IUPAC name of (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate (CID 71752256) is (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate.
What is the SMILES notation for (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate?
The canonical SMILES for (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate is O=C1Nc2ccccc2Oc2c(OS(=O)(=O)O)cccc21.
What is the InChIKey of (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate?
The InChIKey is BQDIANYAWKOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-13-8-4-3-7-11(20-21(16,17)18)12(8)19-10-6-2-1-5-9(10)14-13/h1-7H,(H,14,15)(H,16,17,18).
What are the key properties of (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate?
(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate has a molecular weight of 307.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate is sourced from PubChem (CID 71752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).