(1-acetylcyclohexyl)oxy hydrogen sulfate

C8H14O6S — CID 154121512

IUPAC(1-acetylcyclohexyl)oxy hydrogen sulfate
SMILESCC(=O)C1(OOS(=O)(=O)O)CCCCC1
InChIInChI=1S/C8H14O6S/c1-7(9)8(5-3-2-4-6-8)13-14-15(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyQQVMJVXUJKWJCZ-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.03
Rot. Bonds4

About (1-acetylcyclohexyl)oxy hydrogen sulfate

(1-acetylcyclohexyl)oxy hydrogen sulfate (PubChem CID 154121512) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is (1-acetylcyclohexyl)oxy hydrogen sulfate.

Molecular Properties

Compound Name(1-acetylcyclohexyl)oxy hydrogen sulfate
PubChem CID154121512
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name(1-acetylcyclohexyl)oxy hydrogen sulfate
SMILESCC(=O)C1(OOS(=O)(=O)O)CCCCC1
InChIInChI=1S/C8H14O6S/c1-7(9)8(5-3-2-4-6-8)13-14-15(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyQQVMJVXUJKWJCZ-UHFFFAOYSA-N
XLogP1.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexyl)oxy hydrogen sulfate?
The IUPAC name of (1-acetylcyclohexyl)oxy hydrogen sulfate (CID 154121512) is (1-acetylcyclohexyl)oxy hydrogen sulfate.
What is the SMILES notation for (1-acetylcyclohexyl)oxy hydrogen sulfate?
The canonical SMILES for (1-acetylcyclohexyl)oxy hydrogen sulfate is CC(=O)C1(OOS(=O)(=O)O)CCCCC1.
What is the InChIKey of (1-acetylcyclohexyl)oxy hydrogen sulfate?
The InChIKey is QQVMJVXUJKWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-7(9)8(5-3-2-4-6-8)13-14-15(10,11)12/h2-6H2,1H3,(H,10,11,12).
What are the key properties of (1-acetylcyclohexyl)oxy hydrogen sulfate?
(1-acetylcyclohexyl)oxy hydrogen sulfate has a molecular weight of 238.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexyl)oxy hydrogen sulfate is sourced from PubChem (CID 154121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).