(2-oxocyclohexyl) hydrogen sulfate

C6H10O5S — CID 10933077

IUPAC(2-oxocyclohexyl) hydrogen sulfate
SMILESO=C1CCCCC1OS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h6H,1-4H2,(H,8,9,10)
InChIKeyCIWSXAIMLWXLSO-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.32
Rot. Bonds2

About (2-oxocyclohexyl) hydrogen sulfate

(2-oxocyclohexyl) hydrogen sulfate (PubChem CID 10933077) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (2-oxocyclohexyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-oxocyclohexyl) hydrogen sulfate
PubChem CID10933077
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(2-oxocyclohexyl) hydrogen sulfate
SMILESO=C1CCCCC1OS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h6H,1-4H2,(H,8,9,10)
InChIKeyCIWSXAIMLWXLSO-UHFFFAOYSA-N
XLogP0.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Azane;2-hydroxycyclohexan-1-one;sulfuric acid
CID 69348387
(2-Oxocyclohexyl) hydrogen sulfite
CID 140337504
2-Hydroxysulfonothioyloxycyclohexan-1-one
CID 156449060
Azane;(2-oxocyclohexyl) hydrogen sulfate
CID 173162703
Potassium (2-oxocyclohexyl) sulfite
CID 175029499
Azanylidyneoxidanium;(2-oxocyclohexyl) sulfate
CID 10933076
Ethyl 2-oxocyclohexyl sulfate
CID 13331543

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) hydrogen sulfate?
The IUPAC name of (2-oxocyclohexyl) hydrogen sulfate (CID 10933077) is (2-oxocyclohexyl) hydrogen sulfate.
What is the SMILES notation for (2-oxocyclohexyl) hydrogen sulfate?
The canonical SMILES for (2-oxocyclohexyl) hydrogen sulfate is O=C1CCCCC1OS(=O)(=O)O.
What is the InChIKey of (2-oxocyclohexyl) hydrogen sulfate?
The InChIKey is CIWSXAIMLWXLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h6H,1-4H2,(H,8,9,10).
What are the key properties of (2-oxocyclohexyl) hydrogen sulfate?
(2-oxocyclohexyl) hydrogen sulfate has a molecular weight of 194.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) hydrogen sulfate is sourced from PubChem (CID 10933077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).