zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate

C14H8O4S2Zn — CID 18948119

IUPACzinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
SMILESO=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1.[Zn+2]
InChIInChI=1S/C14H10O4S2.Zn/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyNWTJJAYWOJGURO-UHFFFAOYSA-L
MW369.74 g/mol
LogP1.21
Rot. Bonds5

About zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate

zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate (PubChem CID 18948119) has the molecular formula C14H8O4S2Zn and a molecular weight of 369.74 g/mol. Its IUPAC name is zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate.

Molecular Properties

Compound Namezinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
PubChem CID18948119
Molecular FormulaC14H8O4S2Zn
Molecular Weight369.74 g/mol
Exact Mass367.92
IUPAC Namezinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
SMILESO=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1.[Zn+2]
InChIInChI=1S/C14H10O4S2.Zn/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyNWTJJAYWOJGURO-UHFFFAOYSA-L
XLogP1.21
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.74
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)
CID 139744993
azanium;sodium;terephthalate
CID 18352242
disodium;ethene;terephthalate
CID 175257755
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
copper;zinc;tetrabenzoate
CID 174787917
cesium 4-hydroxybenzoate
CID 162003528
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237

Frequently Asked Questions

What is the IUPAC name of zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate?
The IUPAC name of zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate (CID 18948119) is zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate.
What is the SMILES notation for zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate?
The canonical SMILES for zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate is O=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1.[Zn+2].
What is the InChIKey of zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate?
The InChIKey is NWTJJAYWOJGURO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4S2.Zn/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2.
What are the key properties of zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate?
zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate has a molecular weight of 369.74 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate is sourced from PubChem (CID 18948119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).