2-sulfonatooxyethyl sulfate

C2H4O8S2-2 — CID 21412956

IUPAC2-sulfonatooxyethyl sulfate
SMILESO=S(=O)([O-])OCCOS(=O)(=O)[O-]
InChIInChI=1S/C2H6O8S2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyZQAZPYAZPAMCGH-UHFFFAOYSA-L
MW220.18 g/mol
LogP-2.06
Rot. Bonds5

About 2-sulfonatooxyethyl sulfate

2-sulfonatooxyethyl sulfate (PubChem CID 21412956) has the molecular formula C2H4O8S2-2 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-sulfonatooxyethyl sulfate.

Molecular Properties

Compound Name2-sulfonatooxyethyl sulfate
PubChem CID21412956
Molecular FormulaC2H4O8S2-2
Molecular Weight220.18 g/mol
Exact Mass219.94
IUPAC Name2-sulfonatooxyethyl sulfate
SMILESO=S(=O)([O-])OCCOS(=O)(=O)[O-]
InChIInChI=1S/C2H6O8S2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyZQAZPYAZPAMCGH-UHFFFAOYSA-L
XLogP-2.06
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-sulfonatooxyethyl sulfate?
The IUPAC name of 2-sulfonatooxyethyl sulfate (CID 21412956) is 2-sulfonatooxyethyl sulfate.
What is the SMILES notation for 2-sulfonatooxyethyl sulfate?
The canonical SMILES for 2-sulfonatooxyethyl sulfate is O=S(=O)([O-])OCCOS(=O)(=O)[O-].
What is the InChIKey of 2-sulfonatooxyethyl sulfate?
The InChIKey is ZQAZPYAZPAMCGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H6O8S2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2.
What are the key properties of 2-sulfonatooxyethyl sulfate?
2-sulfonatooxyethyl sulfate has a molecular weight of 220.18 g/mol, XLogP of -2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonatooxyethyl sulfate is sourced from PubChem (CID 21412956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).