disodium;2-methylpropane-1,3-diol;sulfate

C4H10Na2O6S — CID 158006830

IUPACdisodium;2-methylpropane-1,3-diol;sulfate
SMILESCC(CO)CO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H10O2.2Na.H2O4S/c1-4(2-5)3-6;;;1-5(2,3)4/h4-6H,2-3H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyFEJWKZPTCAOAFT-UHFFFAOYSA-L
MW232.16 g/mol
LogP-7.72
Rot. Bonds2

About disodium;2-methylpropane-1,3-diol;sulfate

disodium;2-methylpropane-1,3-diol;sulfate (PubChem CID 158006830) has the molecular formula C4H10Na2O6S and a molecular weight of 232.16 g/mol. Its IUPAC name is disodium;2-methylpropane-1,3-diol;sulfate.

Molecular Properties

Compound Namedisodium;2-methylpropane-1,3-diol;sulfate
PubChem CID158006830
Molecular FormulaC4H10Na2O6S
Molecular Weight232.16 g/mol
Exact Mass232.00
IUPAC Namedisodium;2-methylpropane-1,3-diol;sulfate
SMILESCC(CO)CO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H10O2.2Na.H2O4S/c1-4(2-5)3-6;;;1-5(2,3)4/h4-6H,2-3H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyFEJWKZPTCAOAFT-UHFFFAOYSA-L
XLogP-7.72
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-7.72
H-Bond Donors ≤ 52
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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bis(tetramethylphosphanium);sulfate
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ethane;2-methylpropane-1,3-diol
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2,6-dimethylundecan-1-ol sulfate
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disodium;ethane-1,2-diol;sulfate
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CID 162076441
disodium;methanol;sulfate;dihydrate
CID 157446886
4-ethylsulfonyl-2-methylbutan-1-ol
CID 66058110
azanium;ethanol;iron;sulfate
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1-hydroxy-2-methyl-3-(sulfamoylamino)propane
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Frequently Asked Questions

What is the IUPAC name of disodium;2-methylpropane-1,3-diol;sulfate?
The IUPAC name of disodium;2-methylpropane-1,3-diol;sulfate (CID 158006830) is disodium;2-methylpropane-1,3-diol;sulfate.
What is the SMILES notation for disodium;2-methylpropane-1,3-diol;sulfate?
The canonical SMILES for disodium;2-methylpropane-1,3-diol;sulfate is CC(CO)CO.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methylpropane-1,3-diol;sulfate?
The InChIKey is FEJWKZPTCAOAFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H10O2.2Na.H2O4S/c1-4(2-5)3-6;;;1-5(2,3)4/h4-6H,2-3H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;2-methylpropane-1,3-diol;sulfate?
disodium;2-methylpropane-1,3-diol;sulfate has a molecular weight of 232.16 g/mol, XLogP of -7.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methylpropane-1,3-diol;sulfate is sourced from PubChem (CID 158006830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).