zinc methyl 3-hydroxy-4-sulfanylbenzoate

C8H8O3SZn+2 — CID 22351831

IUPACzinc methyl 3-hydroxy-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(O)c1.[Zn+2]
InChIInChI=1S/C8H8O3S.Zn/c1-11-8(10)5-2-3-7(12)6(9)4-5;/h2-4,9,12H,1H3;/q;+2
InChIKeyDVXRQWDWKDQTEL-UHFFFAOYSA-N
MW249.61 g/mol
LogP1.47
Rot. Bonds1

About zinc methyl 3-hydroxy-4-sulfanylbenzoate

zinc methyl 3-hydroxy-4-sulfanylbenzoate (PubChem CID 22351831) has the molecular formula C8H8O3SZn+2 and a molecular weight of 249.61 g/mol. Its IUPAC name is zinc methyl 3-hydroxy-4-sulfanylbenzoate.

Molecular Properties

Compound Namezinc methyl 3-hydroxy-4-sulfanylbenzoate
PubChem CID22351831
Molecular FormulaC8H8O3SZn+2
Molecular Weight249.61 g/mol
Exact Mass247.95
IUPAC Namezinc methyl 3-hydroxy-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(O)c1.[Zn+2]
InChIInChI=1S/C8H8O3S.Zn/c1-11-8(10)5-2-3-7(12)6(9)4-5;/h2-4,9,12H,1H3;/q;+2
InChIKeyDVXRQWDWKDQTEL-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.61
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
sodium 3-hydroxy-4-sulfanylbenzoyl chloride
CID 22351905
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide
CID 174305532
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-hydroxy-4-sulfanylbenzoate?
The IUPAC name of zinc methyl 3-hydroxy-4-sulfanylbenzoate (CID 22351831) is zinc methyl 3-hydroxy-4-sulfanylbenzoate.
What is the SMILES notation for zinc methyl 3-hydroxy-4-sulfanylbenzoate?
The canonical SMILES for zinc methyl 3-hydroxy-4-sulfanylbenzoate is COC(=O)c1ccc(S)c(O)c1.[Zn+2].
What is the InChIKey of zinc methyl 3-hydroxy-4-sulfanylbenzoate?
The InChIKey is DVXRQWDWKDQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.Zn/c1-11-8(10)5-2-3-7(12)6(9)4-5;/h2-4,9,12H,1H3;/q;+2.
What are the key properties of zinc methyl 3-hydroxy-4-sulfanylbenzoate?
zinc methyl 3-hydroxy-4-sulfanylbenzoate has a molecular weight of 249.61 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 3-hydroxy-4-sulfanylbenzoate is sourced from PubChem (CID 22351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).