disodium;methyl acetate;sulfate

C3H6Na2O6S — CID 158946588

IUPACdisodium;methyl acetate;sulfate
SMILESCOC(C)=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O2.2Na.H2O4S/c1-3(4)5-2;;;1-5(2,3)4/h1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyJKWZNLPZOOCEMF-UHFFFAOYSA-L
MW216.12 g/mol
LogP-7.15
Rot. Bonds

About disodium;methyl acetate;sulfate

disodium;methyl acetate;sulfate (PubChem CID 158946588) has the molecular formula C3H6Na2O6S and a molecular weight of 216.12 g/mol. Its IUPAC name is disodium;methyl acetate;sulfate.

Molecular Properties

Compound Namedisodium;methyl acetate;sulfate
PubChem CID158946588
Molecular FormulaC3H6Na2O6S
Molecular Weight216.12 g/mol
Exact Mass215.97
IUPAC Namedisodium;methyl acetate;sulfate
SMILESCOC(C)=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O2.2Na.H2O4S/c1-3(4)5-2;;;1-5(2,3)4/h1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyJKWZNLPZOOCEMF-UHFFFAOYSA-L
XLogP-7.15
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 5-7.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 172690689
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bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
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CID 19995630

Frequently Asked Questions

What is the IUPAC name of disodium;methyl acetate;sulfate?
The IUPAC name of disodium;methyl acetate;sulfate (CID 158946588) is disodium;methyl acetate;sulfate.
What is the SMILES notation for disodium;methyl acetate;sulfate?
The canonical SMILES for disodium;methyl acetate;sulfate is COC(C)=O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;methyl acetate;sulfate?
The InChIKey is JKWZNLPZOOCEMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2.2Na.H2O4S/c1-3(4)5-2;;;1-5(2,3)4/h1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;methyl acetate;sulfate?
disodium;methyl acetate;sulfate has a molecular weight of 216.12 g/mol, XLogP of -7.15, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;methyl acetate;sulfate is sourced from PubChem (CID 158946588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).