zinc;bis(4-hydroxybenzenesulfonate);hydrate

C12H12O9S2Zn — CID 140994815

IUPACzinc;bis(4-hydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Zn+2]
InChIInChI=1S/2C6H6O4S.H2O.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;;/h2*1-4,7H,(H,8,9,10);1H2;/q;;;+2/p-2
InChIKeyMPLOZPUQQCJOEJ-UHFFFAOYSA-L
MW429.74 g/mol
LogP-0.23
Rot. Bonds2

About zinc;bis(4-hydroxybenzenesulfonate);hydrate

zinc;bis(4-hydroxybenzenesulfonate);hydrate (PubChem CID 140994815) has the molecular formula C12H12O9S2Zn and a molecular weight of 429.74 g/mol. Its IUPAC name is zinc;bis(4-hydroxybenzenesulfonate);hydrate.

Molecular Properties

Compound Namezinc;bis(4-hydroxybenzenesulfonate);hydrate
PubChem CID140994815
Molecular FormulaC12H12O9S2Zn
Molecular Weight429.74 g/mol
Exact Mass427.92
IUPAC Namezinc;bis(4-hydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Zn+2]
InChIInChI=1S/2C6H6O4S.H2O.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;;/h2*1-4,7H,(H,8,9,10);1H2;/q;;;+2/p-2
InChIKeyMPLOZPUQQCJOEJ-UHFFFAOYSA-L
XLogP-0.23
TPSA186.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 5-0.23
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'}

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Related Compounds

disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
4-hydroxybenzenesulfonate;pyridin-1-ium
CID 121451813
4-hydroxybenzenesulfonic acid;lead(2+);4-oxidobenzenesulfonate
CID 101301315
CID 70636806
CID 70636806
calcium;benzenesulfonate;hydrate
CID 21150224
CID 131880553
CID 131880553
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
4-(methylidene-λ3-iodanyl)sulfonylphenol
CID 163866989

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-hydroxybenzenesulfonate);hydrate?
The IUPAC name of zinc;bis(4-hydroxybenzenesulfonate);hydrate (CID 140994815) is zinc;bis(4-hydroxybenzenesulfonate);hydrate.
What is the SMILES notation for zinc;bis(4-hydroxybenzenesulfonate);hydrate?
The canonical SMILES for zinc;bis(4-hydroxybenzenesulfonate);hydrate is O.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(O)cc1.[Zn+2].
What is the InChIKey of zinc;bis(4-hydroxybenzenesulfonate);hydrate?
The InChIKey is MPLOZPUQQCJOEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6O4S.H2O.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;;/h2*1-4,7H,(H,8,9,10);1H2;/q;;;+2/p-2.
What are the key properties of zinc;bis(4-hydroxybenzenesulfonate);hydrate?
zinc;bis(4-hydroxybenzenesulfonate);hydrate has a molecular weight of 429.74 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-hydroxybenzenesulfonate);hydrate is sourced from PubChem (CID 140994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).