disodium;3-oxidooxysulfanylbenzenesulfinate

C6H4Na2O4S2 — CID 20719388

IUPACdisodium;3-oxidooxysulfanylbenzenesulfinate
SMILESO=S([O-])c1cccc(SO[O-])c1.[Na+].[Na+]
InChIInChI=1S/C6H6O4S2.2Na/c7-10-11-5-2-1-3-6(4-5)12(8)9;;/h1-4,7H,(H,8,9);;/q;2*+1/p-2
InChIKeyAKDZSHIUOJOUGA-UHFFFAOYSA-L
MW250.21 g/mol
LogP-5.77
Rot. Bonds3

About disodium;3-oxidooxysulfanylbenzenesulfinate

disodium;3-oxidooxysulfanylbenzenesulfinate (PubChem CID 20719388) has the molecular formula C6H4Na2O4S2 and a molecular weight of 250.21 g/mol. Its IUPAC name is disodium;3-oxidooxysulfanylbenzenesulfinate.

Molecular Properties

Compound Namedisodium;3-oxidooxysulfanylbenzenesulfinate
PubChem CID20719388
Molecular FormulaC6H4Na2O4S2
Molecular Weight250.21 g/mol
Exact Mass249.93
IUPAC Namedisodium;3-oxidooxysulfanylbenzenesulfinate
SMILESO=S([O-])c1cccc(SO[O-])c1.[Na+].[Na+]
InChIInChI=1S/C6H6O4S2.2Na/c7-10-11-5-2-1-3-6(4-5)12(8)9;;/h1-4,7H,(H,8,9);;/q;2*+1/p-2
InChIKeyAKDZSHIUOJOUGA-UHFFFAOYSA-L
XLogP-5.77
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-5.77
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': 'sulfinic_acid', '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-oxidooxysulfanylbenzenesulfinate?
The IUPAC name of disodium;3-oxidooxysulfanylbenzenesulfinate (CID 20719388) is disodium;3-oxidooxysulfanylbenzenesulfinate.
What is the SMILES notation for disodium;3-oxidooxysulfanylbenzenesulfinate?
The canonical SMILES for disodium;3-oxidooxysulfanylbenzenesulfinate is O=S([O-])c1cccc(SO[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;3-oxidooxysulfanylbenzenesulfinate?
The InChIKey is AKDZSHIUOJOUGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O4S2.2Na/c7-10-11-5-2-1-3-6(4-5)12(8)9;;/h1-4,7H,(H,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;3-oxidooxysulfanylbenzenesulfinate?
disodium;3-oxidooxysulfanylbenzenesulfinate has a molecular weight of 250.21 g/mol, XLogP of -5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-oxidooxysulfanylbenzenesulfinate is sourced from PubChem (CID 20719388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).