disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate

C12H9HgNa2O8S2 — CID 57350658

IUPACdisodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate
SMILESO=S(=O)(O)c1ccc([O-])cc1.O=S(=O)([O-])c1ccc([O-])cc1.[Hg+].[Na+].[Na+]
InChIInChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;/q;;3*+1/p-3
InChIKeyPGHRAIGIHUKSMF-UHFFFAOYSA-K
MW591.90 g/mol
LogP-6.32
Rot. Bonds2

About disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate

disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate (PubChem CID 57350658) has the molecular formula C12H9HgNa2O8S2 and a molecular weight of 591.90 g/mol. Its IUPAC name is disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate.

Molecular Properties

Compound Namedisodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate
PubChem CID57350658
Molecular FormulaC12H9HgNa2O8S2
Molecular Weight591.90 g/mol
Exact Mass592.92
IUPAC Namedisodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate
SMILESO=S(=O)(O)c1ccc([O-])cc1.O=S(=O)([O-])c1ccc([O-])cc1.[Hg+].[Na+].[Na+]
InChIInChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;/q;;3*+1/p-3
InChIKeyPGHRAIGIHUKSMF-UHFFFAOYSA-K
XLogP-6.32
TPSA157.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.90
LogP ≤ 5-6.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-sulfophenolate;dihydrate
CID 131664379
4-hydroxybenzenesulfonic acid;lead(2+);4-oxidobenzenesulfonate
CID 101301315
calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
disodium;benzenesulfonic acid;sulfate
CID 159561788
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
lithium 4-carboxybenzenesulfonate
CID 175581947
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013

Frequently Asked Questions

What is the IUPAC name of disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate?
The IUPAC name of disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate (CID 57350658) is disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate.
What is the SMILES notation for disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate?
The canonical SMILES for disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate is O=S(=O)(O)c1ccc([O-])cc1.O=S(=O)([O-])c1ccc([O-])cc1.[Hg+].[Na+].[Na+].
What is the InChIKey of disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate?
The InChIKey is PGHRAIGIHUKSMF-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;/q;;3*+1/p-3.
What are the key properties of disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate?
disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate has a molecular weight of 591.90 g/mol, XLogP of -6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;mercury(1+);4-oxidobenzenesulfonate;4-sulfophenolate is sourced from PubChem (CID 57350658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).