sodium (2-carboxylatophenyl)sulfanyl-ethylmercury

C9H9HgNaO2S — CID 16684434

IUPACsodium (2-carboxylatophenyl)sulfanyl-ethylmercury
SMILESCC[Hg]Sc1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
InChIKeyRTKIYNMVFMVABJ-UHFFFAOYSA-L
MW404.82 g/mol
LogP-1.42
Rot. Bonds4

About sodium (2-carboxylatophenyl)sulfanyl-ethylmercury

sodium (2-carboxylatophenyl)sulfanyl-ethylmercury (PubChem CID 16684434) has the molecular formula C9H9HgNaO2S and a molecular weight of 404.82 g/mol. Its IUPAC name is sodium (2-carboxylatophenyl)sulfanyl-ethylmercury.

Molecular Properties

Compound Namesodium (2-carboxylatophenyl)sulfanyl-ethylmercury
PubChem CID16684434
Molecular FormulaC9H9HgNaO2S
Molecular Weight404.82 g/mol
Exact Mass405.99
IUPAC Namesodium (2-carboxylatophenyl)sulfanyl-ethylmercury
SMILESCC[Hg]Sc1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
InChIKeyRTKIYNMVFMVABJ-UHFFFAOYSA-L
XLogP-1.42
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol
CID 69252203
sodium;(2-carboxyphenyl)sulfanyl-ethylmercury;hydride;2-hydroxypropanoic acid
CID 173065790
2-methylsulfanylbenzoate
CID 6932478
magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
CID 18948173
disodium;hydron;phthalate
CID 23089010
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393

Frequently Asked Questions

What is the IUPAC name of sodium (2-carboxylatophenyl)sulfanyl-ethylmercury?
The IUPAC name of sodium (2-carboxylatophenyl)sulfanyl-ethylmercury (CID 16684434) is sodium (2-carboxylatophenyl)sulfanyl-ethylmercury.
What is the SMILES notation for sodium (2-carboxylatophenyl)sulfanyl-ethylmercury?
The canonical SMILES for sodium (2-carboxylatophenyl)sulfanyl-ethylmercury is CC[Hg]Sc1ccccc1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2-carboxylatophenyl)sulfanyl-ethylmercury?
The InChIKey is RTKIYNMVFMVABJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2.
What are the key properties of sodium (2-carboxylatophenyl)sulfanyl-ethylmercury?
sodium (2-carboxylatophenyl)sulfanyl-ethylmercury has a molecular weight of 404.82 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-carboxylatophenyl)sulfanyl-ethylmercury is sourced from PubChem (CID 16684434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).