zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)

C24H18O6S4Zn — CID 158189407

IUPACzinc bis(4-(2-sulfanylphenyl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.O=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.[Zn+2]
InChIInChI=1S/2C12H10O3S2.Zn/c2*13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h2*1-8,16H,(H,13,14,15);/q;;+2/p-2
InChIKeyFZODIMHOAQHNGT-UHFFFAOYSA-L
MW596.06 g/mol
LogP5.09
Rot. Bonds4

About zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)

zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) (PubChem CID 158189407) has the molecular formula C24H18O6S4Zn and a molecular weight of 596.06 g/mol. Its IUPAC name is zinc bis(4-(2-sulfanylphenyl)benzenesulfonate).

Molecular Properties

Compound Namezinc bis(4-(2-sulfanylphenyl)benzenesulfonate)
PubChem CID158189407
Molecular FormulaC24H18O6S4Zn
Molecular Weight596.06 g/mol
Exact Mass593.93
IUPAC Namezinc bis(4-(2-sulfanylphenyl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.O=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.[Zn+2]
InChIInChI=1S/2C12H10O3S2.Zn/c2*13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h2*1-8,16H,(H,13,14,15);/q;;+2/p-2
InChIKeyFZODIMHOAQHNGT-UHFFFAOYSA-L
XLogP5.09
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) 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

4-(2-sulfanylphenyl)benzenesulfonyl chloride
CID 18974432
4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
CID 175279656
sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
CID 140610885
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
sodium;hydride;2-(4-methylphenyl)benzenethiol
CID 175197737
benzenesulfonate;thorium(4+)
CID 158251260
lithium 4-sulfanylbenzenesulfonate
CID 175339798
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
2-(4-tert-butylphenyl)benzenethiol
CID 22566543
benzene;benzenesulfonate;ethane
CID 157453988

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)?
The IUPAC name of zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) (CID 158189407) is zinc bis(4-(2-sulfanylphenyl)benzenesulfonate).
What is the SMILES notation for zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)?
The canonical SMILES for zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) is O=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.O=S(=O)([O-])c1ccc(-c2ccccc2S)cc1.[Zn+2].
What is the InChIKey of zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)?
The InChIKey is FZODIMHOAQHNGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H10O3S2.Zn/c2*13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h2*1-8,16H,(H,13,14,15);/q;;+2/p-2.
What are the key properties of zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)?
zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) has a molecular weight of 596.06 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-(2-sulfanylphenyl)benzenesulfonate) is sourced from PubChem (CID 158189407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).