sodium;2-carboxyphenolate;hydrogen sulfite

C7H6NaO6S- — CID 54679050

IUPACsodium;2-carboxyphenolate;hydrogen sulfite
SMILESO=C(O)c1ccccc1[O-].O=S([O-])O.[Na+]
InChIInChI=1S/C7H6O3.Na.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;;1-4(2)3/h1-4,8H,(H,9,10);;(H2,1,2,3)/q;+1;/p-2
InChIKeyWQTTZCMMWDBNNC-UHFFFAOYSA-L
MW241.18 g/mol
LogP-3.20
Rot. Bonds1

About sodium;2-carboxyphenolate;hydrogen sulfite

sodium;2-carboxyphenolate;hydrogen sulfite (PubChem CID 54679050) has the molecular formula C7H6NaO6S- and a molecular weight of 241.18 g/mol. Its IUPAC name is sodium;2-carboxyphenolate;hydrogen sulfite.

Molecular Properties

Compound Namesodium;2-carboxyphenolate;hydrogen sulfite
PubChem CID54679050
Molecular FormulaC7H6NaO6S-
Molecular Weight241.18 g/mol
Exact Mass240.98
IUPAC Namesodium;2-carboxyphenolate;hydrogen sulfite
SMILESO=C(O)c1ccccc1[O-].O=S([O-])O.[Na+]
InChIInChI=1S/C7H6O3.Na.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;;1-4(2)3/h1-4,8H,(H,9,10);;(H2,1,2,3)/q;+1;/p-2
InChIKeyWQTTZCMMWDBNNC-UHFFFAOYSA-L
XLogP-3.20
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
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 sodium;2-carboxyphenolate;hydrogen sulfite?
The IUPAC name of sodium;2-carboxyphenolate;hydrogen sulfite (CID 54679050) is sodium;2-carboxyphenolate;hydrogen sulfite.
What is the SMILES notation for sodium;2-carboxyphenolate;hydrogen sulfite?
The canonical SMILES for sodium;2-carboxyphenolate;hydrogen sulfite is O=C(O)c1ccccc1[O-].O=S([O-])O.[Na+].
What is the InChIKey of sodium;2-carboxyphenolate;hydrogen sulfite?
The InChIKey is WQTTZCMMWDBNNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O3.Na.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;;1-4(2)3/h1-4,8H,(H,9,10);;(H2,1,2,3)/q;+1;/p-2.
What are the key properties of sodium;2-carboxyphenolate;hydrogen sulfite?
sodium;2-carboxyphenolate;hydrogen sulfite has a molecular weight of 241.18 g/mol, XLogP of -3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-carboxyphenolate;hydrogen sulfite is sourced from PubChem (CID 54679050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).