disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate

C9H9BrN2Na2O8S2 — CID 20688687

IUPACdisodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate
SMILESCCc1nc(SOO[O-])c(SOO[O-])nc1OC(=O)CCBr.[Na+].[Na+]
InChIInChI=1S/C9H11BrN2O8S2.2Na/c1-2-5-7(16-6(13)3-4-10)12-9(22-20-18-15)8(11-5)21-19-17-14;;/h14-15H,2-4H2,1H3;;/q;2*+1/p-2
InChIKeyIXRGOKZVXDWKBK-UHFFFAOYSA-L
MW463.20 g/mol
LogP-5.80
Rot. Bonds10

About disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate

disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate (PubChem CID 20688687) has the molecular formula C9H9BrN2Na2O8S2 and a molecular weight of 463.20 g/mol. Its IUPAC name is disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate.

Molecular Properties

Compound Namedisodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate
PubChem CID20688687
Molecular FormulaC9H9BrN2Na2O8S2
Molecular Weight463.20 g/mol
Exact Mass461.88
IUPAC Namedisodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate
SMILESCCc1nc(SOO[O-])c(SOO[O-])nc1OC(=O)CCBr.[Na+].[Na+]
InChIInChI=1S/C9H11BrN2O8S2.2Na/c1-2-5-7(16-6(13)3-4-10)12-9(22-20-18-15)8(11-5)21-19-17-14;;/h14-15H,2-4H2,1H3;;/q;2*+1/p-2
InChIKeyIXRGOKZVXDWKBK-UHFFFAOYSA-L
XLogP-5.80
TPSA135.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.20
LogP ≤ 5-5.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate?
The IUPAC name of disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate (CID 20688687) is disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate.
What is the SMILES notation for disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate?
The canonical SMILES for disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate is CCc1nc(SOO[O-])c(SOO[O-])nc1OC(=O)CCBr.[Na+].[Na+].
What is the InChIKey of disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate?
The InChIKey is IXRGOKZVXDWKBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11BrN2O8S2.2Na/c1-2-5-7(16-6(13)3-4-10)12-9(22-20-18-15)8(11-5)21-19-17-14;;/h14-15H,2-4H2,1H3;;/q;2*+1/p-2.
What are the key properties of disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate?
disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate has a molecular weight of 463.20 g/mol, XLogP of -5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-ethyl-5,6-bis(oxidoperoxysulfanyl)pyrazin-2-yl] 3-bromopropanoate is sourced from PubChem (CID 20688687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).