2-hydroperoxyethyl hydrogen sulfate

C2H6O6S — CID 19981139

IUPAC2-hydroperoxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCOO
InChIInChI=1S/C2H6O6S/c3-7-1-2-8-9(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKeyXCPRDIAMTMQBEE-UHFFFAOYSA-N
MW158.13 g/mol
LogP-0.70
Rot. Bonds4

About 2-hydroperoxyethyl hydrogen sulfate

2-hydroperoxyethyl hydrogen sulfate (PubChem CID 19981139) has the molecular formula C2H6O6S and a molecular weight of 158.13 g/mol. Its IUPAC name is 2-hydroperoxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-hydroperoxyethyl hydrogen sulfate
PubChem CID19981139
Molecular FormulaC2H6O6S
Molecular Weight158.13 g/mol
Exact Mass157.99
IUPAC Name2-hydroperoxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCOO
InChIInChI=1S/C2H6O6S/c3-7-1-2-8-9(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKeyXCPRDIAMTMQBEE-UHFFFAOYSA-N
XLogP-0.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxyethyl hydrogen sulfate?
The IUPAC name of 2-hydroperoxyethyl hydrogen sulfate (CID 19981139) is 2-hydroperoxyethyl hydrogen sulfate.
What is the SMILES notation for 2-hydroperoxyethyl hydrogen sulfate?
The canonical SMILES for 2-hydroperoxyethyl hydrogen sulfate is O=S(=O)(O)OCCOO.
What is the InChIKey of 2-hydroperoxyethyl hydrogen sulfate?
The InChIKey is XCPRDIAMTMQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O6S/c3-7-1-2-8-9(4,5)6/h3H,1-2H2,(H,4,5,6).
What are the key properties of 2-hydroperoxyethyl hydrogen sulfate?
2-hydroperoxyethyl hydrogen sulfate has a molecular weight of 158.13 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxyethyl hydrogen sulfate is sourced from PubChem (CID 19981139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).