3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc

C13H10O3SZn — CID 174804951

IUPAC3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc
SMILESO=C(O)c1ccc(-c2ccc(S)cc2)c(O)c1.[Zn]
InChIInChI=1S/C13H10O3S.Zn/c14-12-7-9(13(15)16)3-6-11(12)8-1-4-10(17)5-2-8;/h1-7,14,17H,(H,15,16);
InChIKeyABQPQTUBEXOZPP-UHFFFAOYSA-N
MW311.68 g/mol
LogP3.04
Rot. Bonds2

About 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc

3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc (PubChem CID 174804951) has the molecular formula C13H10O3SZn and a molecular weight of 311.68 g/mol. Its IUPAC name is 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc.

Molecular Properties

Compound Name3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc
PubChem CID174804951
Molecular FormulaC13H10O3SZn
Molecular Weight311.68 g/mol
Exact Mass309.96
IUPAC Name3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc
SMILESO=C(O)c1ccc(-c2ccc(S)cc2)c(O)c1.[Zn]
InChIInChI=1S/C13H10O3S.Zn/c14-12-7-9(13(15)16)3-6-11(12)8-1-4-10(17)5-2-8;/h1-7,14,17H,(H,15,16);
InChIKeyABQPQTUBEXOZPP-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc?
The IUPAC name of 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc (CID 174804951) is 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc.
What is the SMILES notation for 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc?
The canonical SMILES for 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc is O=C(O)c1ccc(-c2ccc(S)cc2)c(O)c1.[Zn].
What is the InChIKey of 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc?
The InChIKey is ABQPQTUBEXOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S.Zn/c14-12-7-9(13(15)16)3-6-11(12)8-1-4-10(17)5-2-8;/h1-7,14,17H,(H,15,16);.
What are the key properties of 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc?
3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc has a molecular weight of 311.68 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc is sourced from PubChem (CID 174804951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).