disodium;2-sulfonatooxyethoxy sulfate

C2H4Na2O9S2 — CID 174912462

IUPACdisodium;2-sulfonatooxyethoxy sulfate
SMILESO=S(=O)([O-])OCCOOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C2H6O9S2.2Na/c3-12(4,5)10-2-1-9-11-13(6,7)8;;/h1-2H2,(H,3,4,5)(H,6,7,8);;/q;2*+1/p-2
InChIKeyWSSYMYHTFAJUHP-UHFFFAOYSA-L
MW282.16 g/mol
LogP-8.12
Rot. Bonds6

About disodium;2-sulfonatooxyethoxy sulfate

disodium;2-sulfonatooxyethoxy sulfate (PubChem CID 174912462) has the molecular formula C2H4Na2O9S2 and a molecular weight of 282.16 g/mol. Its IUPAC name is disodium;2-sulfonatooxyethoxy sulfate.

Molecular Properties

Compound Namedisodium;2-sulfonatooxyethoxy sulfate
PubChem CID174912462
Molecular FormulaC2H4Na2O9S2
Molecular Weight282.16 g/mol
Exact Mass281.91
IUPAC Namedisodium;2-sulfonatooxyethoxy sulfate
SMILESO=S(=O)([O-])OCCOOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C2H6O9S2.2Na/c3-12(4,5)10-2-1-9-11-13(6,7)8;;/h1-2H2,(H,3,4,5)(H,6,7,8);;/q;2*+1/p-2
InChIKeyWSSYMYHTFAJUHP-UHFFFAOYSA-L
XLogP-8.12
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 5-8.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Disodium;2-sulfonatooxyethyl sulfate
CID 11993668
1,2,3,4,5,6,7,9-Octaoxa-8lambda6-thiacycloundecane 8,8-dioxide
CID 87249706
CID 159284729
CID 159284729
Sodium ethoxysulfonyloxy sulfate
CID 175019650
CID 9838250
CID 9838250
2-Sulfonatooxyethyl sulfate
CID 21412956
1,2,3,4,5,6,7,8,10-Nonaoxa-9lambda6-thiacyclododecane 9,9-dioxide
CID 88624468

Frequently Asked Questions

What is the IUPAC name of disodium;2-sulfonatooxyethoxy sulfate?
The IUPAC name of disodium;2-sulfonatooxyethoxy sulfate (CID 174912462) is disodium;2-sulfonatooxyethoxy sulfate.
What is the SMILES notation for disodium;2-sulfonatooxyethoxy sulfate?
The canonical SMILES for disodium;2-sulfonatooxyethoxy sulfate is O=S(=O)([O-])OCCOOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-sulfonatooxyethoxy sulfate?
The InChIKey is WSSYMYHTFAJUHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H6O9S2.2Na/c3-12(4,5)10-2-1-9-11-13(6,7)8;;/h1-2H2,(H,3,4,5)(H,6,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfonatooxyethoxy sulfate?
disodium;2-sulfonatooxyethoxy sulfate has a molecular weight of 282.16 g/mol, XLogP of -8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfonatooxyethoxy sulfate is sourced from PubChem (CID 174912462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).