sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate

C10H8FN2NaO5S — CID 159450829

IUPACsodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate
SMILESO=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H9FN2O5S.Na/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17;/h1-4,8-9H,5H2,(H,15,16,17);/q;+1/p-1
InChIKeyDMYBNEPCAXIDBE-UHFFFAOYSA-M
MW310.24 g/mol
LogP-2.16
Rot. Bonds2

About sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate

sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate (PubChem CID 159450829) has the molecular formula C10H8FN2NaO5S and a molecular weight of 310.24 g/mol. Its IUPAC name is sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate.

Molecular Properties

Compound Namesodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate
PubChem CID159450829
Molecular FormulaC10H8FN2NaO5S
Molecular Weight310.24 g/mol
Exact Mass310.00
IUPAC Namesodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate
SMILESO=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H9FN2O5S.Na/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17;/h1-4,8-9H,5H2,(H,15,16,17);/q;+1/p-1
InChIKeyDMYBNEPCAXIDBE-UHFFFAOYSA-M
XLogP-2.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(8-Fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 159450830
9,11-Diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
CID 69849240
[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90694718
Sodium (8-methylsulfanyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate
CID 161923630
(1-Methyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 177718780
sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 23692636
(8-Methylsulfanyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 161923631

Frequently Asked Questions

What is the IUPAC name of sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate?
The IUPAC name of sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate (CID 159450829) is sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate.
What is the SMILES notation for sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate?
The canonical SMILES for sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate is O=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate?
The InChIKey is DMYBNEPCAXIDBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9FN2O5S.Na/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17;/h1-4,8-9H,5H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate?
sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate has a molecular weight of 310.24 g/mol, XLogP of -2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate is sourced from PubChem (CID 159450829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).