2-tert-butylperoxypropan-2-yl hydrogen sulfate

C7H16O6S — CID 175210305

IUPAC2-tert-butylperoxypropan-2-yl hydrogen sulfate
SMILESCC(C)(C)OOC(C)(C)OS(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-6(2,3)11-12-7(4,5)13-14(8,9)10/h1-5H3,(H,8,9,10)
InChIKeyHBVNKGBYQRULQH-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.29
Rot. Bonds4

About 2-tert-butylperoxypropan-2-yl hydrogen sulfate

2-tert-butylperoxypropan-2-yl hydrogen sulfate (PubChem CID 175210305) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-tert-butylperoxypropan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name2-tert-butylperoxypropan-2-yl hydrogen sulfate
PubChem CID175210305
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Name2-tert-butylperoxypropan-2-yl hydrogen sulfate
SMILESCC(C)(C)OOC(C)(C)OS(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-6(2,3)11-12-7(4,5)13-14(8,9)10/h1-5H3,(H,8,9,10)
InChIKeyHBVNKGBYQRULQH-UHFFFAOYSA-N
XLogP1.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-tert-butylperoxypropan-2-yl hydrogen sulfate?
The IUPAC name of 2-tert-butylperoxypropan-2-yl hydrogen sulfate (CID 175210305) is 2-tert-butylperoxypropan-2-yl hydrogen sulfate.
What is the SMILES notation for 2-tert-butylperoxypropan-2-yl hydrogen sulfate?
The canonical SMILES for 2-tert-butylperoxypropan-2-yl hydrogen sulfate is CC(C)(C)OOC(C)(C)OS(=O)(=O)O.
What is the InChIKey of 2-tert-butylperoxypropan-2-yl hydrogen sulfate?
The InChIKey is HBVNKGBYQRULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S/c1-6(2,3)11-12-7(4,5)13-14(8,9)10/h1-5H3,(H,8,9,10).
What are the key properties of 2-tert-butylperoxypropan-2-yl hydrogen sulfate?
2-tert-butylperoxypropan-2-yl hydrogen sulfate has a molecular weight of 228.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxypropan-2-yl hydrogen sulfate is sourced from PubChem (CID 175210305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).