(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite

C6H9N2O4S- — CID 123479447

IUPAC(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite
SMILESO=C1N2CCCC(C2)N1OS(=O)[O-]
InChIInChI=1S/C6H10N2O4S/c9-6-7-3-1-2-5(4-7)8(6)12-13(10)11/h5H,1-4H2,(H,10,11)/p-1
InChIKeyWUXQGFTYXFHNCJ-UHFFFAOYSA-M
MW205.21 g/mol
LogP-0.39
Rot. Bonds2

About (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite (PubChem CID 123479447) has the molecular formula C6H9N2O4S- and a molecular weight of 205.21 g/mol. Its IUPAC name is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite.

Molecular Properties

Compound Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite
PubChem CID123479447
Molecular FormulaC6H9N2O4S-
Molecular Weight205.21 g/mol
Exact Mass205.03
IUPAC Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite
SMILESO=C1N2CCCC(C2)N1OS(=O)[O-]
InChIInChI=1S/C6H10N2O4S/c9-6-7-3-1-2-5(4-7)8(6)12-13(10)11/h5H,1-4H2,(H,10,11)/p-1
InChIKeyWUXQGFTYXFHNCJ-UHFFFAOYSA-M
XLogP-0.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite?
The IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite (CID 123479447) is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite.
What is the SMILES notation for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite?
The canonical SMILES for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite is O=C1N2CCCC(C2)N1OS(=O)[O-].
What is the InChIKey of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite?
The InChIKey is WUXQGFTYXFHNCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O4S/c9-6-7-3-1-2-5(4-7)8(6)12-13(10)11/h5H,1-4H2,(H,10,11)/p-1.
What are the key properties of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite?
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite has a molecular weight of 205.21 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfite is sourced from PubChem (CID 123479447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).