sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C10H7NNaO4S+ — CID 18721311

IUPACsodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILES[Na+].[O-]OOSc1ccc2c3c1ccc[n+]3CO2
InChIInChI=1S/C10H7NO4S.Na/c12-14-15-16-9-4-3-8-10-7(9)2-1-5-11(10)6-13-8;/h1-5H,6H2;/q;+1
InChIKeyPANRMGCHCJVICI-UHFFFAOYSA-N
MW260.23 g/mol
LogP-2.29
Rot. Bonds3

About sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 18721311) has the molecular formula C10H7NNaO4S+ and a molecular weight of 260.23 g/mol. Its IUPAC name is sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

Compound Namesodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
PubChem CID18721311
Molecular FormulaC10H7NNaO4S+
Molecular Weight260.23 g/mol
Exact Mass260.00
IUPAC Namesodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILES[Na+].[O-]OOSc1ccc2c3c1ccc[n+]3CO2
InChIInChI=1S/C10H7NO4S.Na/c12-14-15-16-9-4-3-8-10-7(9)2-1-5-11(10)6-13-8;/h1-5H,6H2;/q;+1
InChIKeyPANRMGCHCJVICI-UHFFFAOYSA-N
XLogP-2.29
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The IUPAC name of sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 18721311) is sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.
What is the SMILES notation for sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The canonical SMILES for sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is [Na+].[O-]OOSc1ccc2c3c1ccc[n+]3CO2.
What is the InChIKey of sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The InChIKey is PANRMGCHCJVICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S.Na/c12-14-15-16-9-4-3-8-10-7(9)2-1-5-11(10)6-13-8;/h1-5H,6H2;/q;+1.
What are the key properties of sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 260.23 g/mol, XLogP of -2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-oxidoperoxysulfanyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 18721311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).