sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol

C16H15Cl2HgNaO3S — CID 69252203

IUPACsodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol
SMILESCC[Hg]Sc1ccccc1C(=O)[O-].OCc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C7H6Cl2O.C7H6O2S.C2H5.Hg.Na/c8-6-2-1-5(4-10)7(9)3-6;8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-3,10H,4H2;1-4,10H,(H,8,9);1H2,2H3;;/q;;;2*+1/p-2
InChIKeyRPTKYULFJYJIRV-UHFFFAOYSA-L
MW581.85 g/mol
LogP1.07
Rot. Bonds5

About sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol

sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol (PubChem CID 69252203) has the molecular formula C16H15Cl2HgNaO3S and a molecular weight of 581.85 g/mol. Its IUPAC name is sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol.

Molecular Properties

Compound Namesodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol
PubChem CID69252203
Molecular FormulaC16H15Cl2HgNaO3S
Molecular Weight581.85 g/mol
Exact Mass581.97
IUPAC Namesodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol
SMILESCC[Hg]Sc1ccccc1C(=O)[O-].OCc1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C7H6Cl2O.C7H6O2S.C2H5.Hg.Na/c8-6-2-1-5(4-10)7(9)3-6;8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-3,10H,4H2;1-4,10H,(H,8,9);1H2,2H3;;/q;;;2*+1/p-2
InChIKeyRPTKYULFJYJIRV-UHFFFAOYSA-L
XLogP1.07
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.85
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
2-[(2,4-dichlorophenyl)methoxy]-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 124669662
2-methylsulfanylbenzoate
CID 6932478
1-[(2,4-dichlorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 4584887
(2,4-dichlorophenyl)-(2-ethylphenyl)methanone
CID 79020257
magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
CID 18948173
N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanylaniline
CID 43229972
3-(2,4-dichlorophenyl)-N-(2-methylsulfanylphenyl)propanamide
CID 100606765
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
1-(2,5-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095260
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-[3-chloro-4-(hydroxymethyl)phenyl]-2-methylpropan-1-one
CID 58357330

Frequently Asked Questions

What is the IUPAC name of sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol?
The IUPAC name of sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol (CID 69252203) is sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol.
What is the SMILES notation for sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol?
The canonical SMILES for sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol is CC[Hg]Sc1ccccc1C(=O)[O-].OCc1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol?
The InChIKey is RPTKYULFJYJIRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6Cl2O.C7H6O2S.C2H5.Hg.Na/c8-6-2-1-5(4-10)7(9)3-6;8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-3,10H,4H2;1-4,10H,(H,8,9);1H2,2H3;;/q;;;2*+1/p-2.
What are the key properties of sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol?
sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol has a molecular weight of 581.85 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury;(2,4-dichlorophenyl)methanol is sourced from PubChem (CID 69252203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).