bis(3-chlorobenzenesulfonate);mercury(2+)

C12H8Cl2HgO6S2 — CID 22604170

IUPACbis(3-chlorobenzenesulfonate);mercury(2+)
SMILESO=S(=O)([O-])c1cccc(Cl)c1.O=S(=O)([O-])c1cccc(Cl)c1.[Hg+2]
InChIInChI=1S/2C6H5ClO3S.Hg/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2
InChIKeyWTKYKSMEUWWXHU-UHFFFAOYSA-L
MW583.82 g/mol
LogP2.49
Rot. Bonds2

About bis(3-chlorobenzenesulfonate);mercury(2+)

bis(3-chlorobenzenesulfonate);mercury(2+) (PubChem CID 22604170) has the molecular formula C12H8Cl2HgO6S2 and a molecular weight of 583.82 g/mol. Its IUPAC name is bis(3-chlorobenzenesulfonate);mercury(2+).

Molecular Properties

Compound Namebis(3-chlorobenzenesulfonate);mercury(2+)
PubChem CID22604170
Molecular FormulaC12H8Cl2HgO6S2
Molecular Weight583.82 g/mol
Exact Mass583.88
IUPAC Namebis(3-chlorobenzenesulfonate);mercury(2+)
SMILESO=S(=O)([O-])c1cccc(Cl)c1.O=S(=O)([O-])c1cccc(Cl)c1.[Hg+2]
InChIInChI=1S/2C6H5ClO3S.Hg/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2
InChIKeyWTKYKSMEUWWXHU-UHFFFAOYSA-L
XLogP2.49
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.82
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
3-chlorobenzenesulfonohydrazide
CID 12924057
potassium 3-chlorobenzenesulfonamide
CID 19353487
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
1,3-bis[(3-chlorophenyl)sulfonyl]urea
CID 155928665
lithium 3-bromobenzenesulfonate
CID 139842272
silver 3-iodobenzenesulfonate
CID 139842142
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
(3-chlorophenyl)sulfonylurea
CID 117060605
1-chloro-3-ethenylsulfonylbenzene
CID 62950197
(3-chlorophenyl)sulfonyl-methanidylazanium
CID 59280704
[(3-chlorophenyl)sulfonylamino]thiourea
CID 65214631

Frequently Asked Questions

What is the IUPAC name of bis(3-chlorobenzenesulfonate);mercury(2+)?
The IUPAC name of bis(3-chlorobenzenesulfonate);mercury(2+) (CID 22604170) is bis(3-chlorobenzenesulfonate);mercury(2+).
What is the SMILES notation for bis(3-chlorobenzenesulfonate);mercury(2+)?
The canonical SMILES for bis(3-chlorobenzenesulfonate);mercury(2+) is O=S(=O)([O-])c1cccc(Cl)c1.O=S(=O)([O-])c1cccc(Cl)c1.[Hg+2].
What is the InChIKey of bis(3-chlorobenzenesulfonate);mercury(2+)?
The InChIKey is WTKYKSMEUWWXHU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5ClO3S.Hg/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2.
What are the key properties of bis(3-chlorobenzenesulfonate);mercury(2+)?
bis(3-chlorobenzenesulfonate);mercury(2+) has a molecular weight of 583.82 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chlorobenzenesulfonate);mercury(2+) is sourced from PubChem (CID 22604170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).