2-methylperoxyethyl hydrogen sulfate

C3H8O6S — CID 87253099

IUPAC2-methylperoxyethyl hydrogen sulfate
SMILESCOOCCOS(=O)(=O)O
InChIInChI=1S/C3H8O6S/c1-7-8-2-3-9-10(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyHAUAJAXFCLUQHK-UHFFFAOYSA-N
MW172.16 g/mol
LogP-0.62
Rot. Bonds5

About 2-methylperoxyethyl hydrogen sulfate

2-methylperoxyethyl hydrogen sulfate (PubChem CID 87253099) has the molecular formula C3H8O6S and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-methylperoxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-methylperoxyethyl hydrogen sulfate
PubChem CID87253099
Molecular FormulaC3H8O6S
Molecular Weight172.16 g/mol
Exact Mass172.00
IUPAC Name2-methylperoxyethyl hydrogen sulfate
SMILESCOOCCOS(=O)(=O)O
InChIInChI=1S/C3H8O6S/c1-7-8-2-3-9-10(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyHAUAJAXFCLUQHK-UHFFFAOYSA-N
XLogP-0.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
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-methylperoxyethyl hydrogen sulfate?
The IUPAC name of 2-methylperoxyethyl hydrogen sulfate (CID 87253099) is 2-methylperoxyethyl hydrogen sulfate.
What is the SMILES notation for 2-methylperoxyethyl hydrogen sulfate?
The canonical SMILES for 2-methylperoxyethyl hydrogen sulfate is COOCCOS(=O)(=O)O.
What is the InChIKey of 2-methylperoxyethyl hydrogen sulfate?
The InChIKey is HAUAJAXFCLUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O6S/c1-7-8-2-3-9-10(4,5)6/h2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-methylperoxyethyl hydrogen sulfate?
2-methylperoxyethyl hydrogen sulfate has a molecular weight of 172.16 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxyethyl hydrogen sulfate is sourced from PubChem (CID 87253099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).