zinc;bis(2-acetamidoethanesulfonate);dihydrate

C8H20N2O10S2Zn — CID 173024428

IUPACzinc;bis(2-acetamidoethanesulfonate);dihydrate
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Zn+2]
InChIInChI=1S/2C4H9NO4S.2H2O.Zn/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2;/q;;;;+2/p-2
InChIKeyFBXUOVJGBABZDT-UHFFFAOYSA-L
MW433.78 g/mol
LogP-4.32
Rot. Bonds6

About zinc;bis(2-acetamidoethanesulfonate);dihydrate

zinc;bis(2-acetamidoethanesulfonate);dihydrate (PubChem CID 173024428) has the molecular formula C8H20N2O10S2Zn and a molecular weight of 433.78 g/mol. Its IUPAC name is zinc;bis(2-acetamidoethanesulfonate);dihydrate.

Molecular Properties

Compound Namezinc;bis(2-acetamidoethanesulfonate);dihydrate
PubChem CID173024428
Molecular FormulaC8H20N2O10S2Zn
Molecular Weight433.78 g/mol
Exact Mass431.99
IUPAC Namezinc;bis(2-acetamidoethanesulfonate);dihydrate
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Zn+2]
InChIInChI=1S/2C4H9NO4S.2H2O.Zn/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2;/q;;;;+2/p-2
InChIKeyFBXUOVJGBABZDT-UHFFFAOYSA-L
XLogP-4.32
TPSA235.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.78
LogP ≤ 5-4.32
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

4-acetamidobutane-1-sulfonate
CID 21045154
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate
CID 163394766
potassium 2-(carbamoylamino)ethanesulfonate
CID 23671517
N-(2-propylsulfonylethyl)acetamide
CID 142065321
2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate
CID 74652428
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
N-(3-acetamidopropyl)acetamide
CID 5147555
4-(2-acetamidoethylsulfonyl)butanamide
CID 90011139
sodium 2-(methylamino)ethanesulfonate
CID 23684896
N-[2-(2-ethylsulfonylethylamino)ethyl]acetamide
CID 43807754
N-(oxidosulfonothioylmethyl)acetamide
CID 20678209

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-acetamidoethanesulfonate);dihydrate?
The IUPAC name of zinc;bis(2-acetamidoethanesulfonate);dihydrate (CID 173024428) is zinc;bis(2-acetamidoethanesulfonate);dihydrate.
What is the SMILES notation for zinc;bis(2-acetamidoethanesulfonate);dihydrate?
The canonical SMILES for zinc;bis(2-acetamidoethanesulfonate);dihydrate is CC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Zn+2].
What is the InChIKey of zinc;bis(2-acetamidoethanesulfonate);dihydrate?
The InChIKey is FBXUOVJGBABZDT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H9NO4S.2H2O.Zn/c2*1-4(6)5-2-3-10(7,8)9;;;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(2-acetamidoethanesulfonate);dihydrate?
zinc;bis(2-acetamidoethanesulfonate);dihydrate has a molecular weight of 433.78 g/mol, XLogP of -4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-acetamidoethanesulfonate);dihydrate is sourced from PubChem (CID 173024428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).