zinc bis(4-carboxy-2-phenylbenzenethiolate)

C26H18O4S2Zn — CID 158764279

IUPACzinc bis(4-carboxy-2-phenylbenzenethiolate)
SMILESO=C(O)c1ccc([S-])c(-c2ccccc2)c1.O=C(O)c1ccc([S-])c(-c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C13H10O2S.Zn/c2*14-13(15)10-6-7-12(16)11(8-10)9-4-2-1-3-5-9;/h2*1-8,16H,(H,14,15);/q;;+2/p-2
InChIKeyIPBFGUKVYBYKLZ-UHFFFAOYSA-L
MW523.95 g/mol
LogP5.91
Rot. Bonds4

About zinc bis(4-carboxy-2-phenylbenzenethiolate)

zinc bis(4-carboxy-2-phenylbenzenethiolate) (PubChem CID 158764279) has the molecular formula C26H18O4S2Zn and a molecular weight of 523.95 g/mol. Its IUPAC name is zinc bis(4-carboxy-2-phenylbenzenethiolate).

Molecular Properties

Compound Namezinc bis(4-carboxy-2-phenylbenzenethiolate)
PubChem CID158764279
Molecular FormulaC26H18O4S2Zn
Molecular Weight523.95 g/mol
Exact Mass521.99
IUPAC Namezinc bis(4-carboxy-2-phenylbenzenethiolate)
SMILESO=C(O)c1ccc([S-])c(-c2ccccc2)c1.O=C(O)c1ccc([S-])c(-c2ccccc2)c1.[Zn+2]
InChIInChI=1S/2C13H10O2S.Zn/c2*14-13(15)10-6-7-12(16)11(8-10)9-4-2-1-3-5-9;/h2*1-8,16H,(H,14,15);/q;;+2/p-2
InChIKeyIPBFGUKVYBYKLZ-UHFFFAOYSA-L
XLogP5.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylphenyl)terephthalic acid
CID 67851740
4-acetyl-3-phenylbenzoic acid
CID 139966982
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
3-(2-methylpropanoyl)-4-phenylbenzoic acid
CID 174547928
3-formyloxy-4-phenylbenzoic acid
CID 88506410
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
4-(2,6-dichlorophenoxy)-3-phenylbenzoic acid
CID 57232035
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-carboxy-2-phenylbenzenethiolate)?
The IUPAC name of zinc bis(4-carboxy-2-phenylbenzenethiolate) (CID 158764279) is zinc bis(4-carboxy-2-phenylbenzenethiolate).
What is the SMILES notation for zinc bis(4-carboxy-2-phenylbenzenethiolate)?
The canonical SMILES for zinc bis(4-carboxy-2-phenylbenzenethiolate) is O=C(O)c1ccc([S-])c(-c2ccccc2)c1.O=C(O)c1ccc([S-])c(-c2ccccc2)c1.[Zn+2].
What is the InChIKey of zinc bis(4-carboxy-2-phenylbenzenethiolate)?
The InChIKey is IPBFGUKVYBYKLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10O2S.Zn/c2*14-13(15)10-6-7-12(16)11(8-10)9-4-2-1-3-5-9;/h2*1-8,16H,(H,14,15);/q;;+2/p-2.
What are the key properties of zinc bis(4-carboxy-2-phenylbenzenethiolate)?
zinc bis(4-carboxy-2-phenylbenzenethiolate) has a molecular weight of 523.95 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-carboxy-2-phenylbenzenethiolate) is sourced from PubChem (CID 158764279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).