sodium ethoxysulfonyloxy sulfate

C2H5NaO8S2 — CID 175019650

IUPACsodium ethoxysulfonyloxy sulfate
SMILESCCOS(=O)(=O)OOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O8S2.Na/c1-2-8-12(6,7)10-9-11(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyBGMWFQOHODRPEW-UHFFFAOYSA-M
MW244.18 g/mol
LogP-4.32
Rot. Bonds5

About sodium ethoxysulfonyloxy sulfate

sodium ethoxysulfonyloxy sulfate (PubChem CID 175019650) has the molecular formula C2H5NaO8S2 and a molecular weight of 244.18 g/mol. Its IUPAC name is sodium ethoxysulfonyloxy sulfate.

Molecular Properties

Compound Namesodium ethoxysulfonyloxy sulfate
PubChem CID175019650
Molecular FormulaC2H5NaO8S2
Molecular Weight244.18 g/mol
Exact Mass243.93
IUPAC Namesodium ethoxysulfonyloxy sulfate
SMILESCCOS(=O)(=O)OOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O8S2.Na/c1-2-8-12(6,7)10-9-11(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyBGMWFQOHODRPEW-UHFFFAOYSA-M
XLogP-4.32
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-4.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of sodium ethoxysulfonyloxy sulfate?
The IUPAC name of sodium ethoxysulfonyloxy sulfate (CID 175019650) is sodium ethoxysulfonyloxy sulfate.
What is the SMILES notation for sodium ethoxysulfonyloxy sulfate?
The canonical SMILES for sodium ethoxysulfonyloxy sulfate is CCOS(=O)(=O)OOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium ethoxysulfonyloxy sulfate?
The InChIKey is BGMWFQOHODRPEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O8S2.Na/c1-2-8-12(6,7)10-9-11(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1.
What are the key properties of sodium ethoxysulfonyloxy sulfate?
sodium ethoxysulfonyloxy sulfate has a molecular weight of 244.18 g/mol, XLogP of -4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethoxysulfonyloxy sulfate is sourced from PubChem (CID 175019650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).