(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate

C7H6O5S — CID 87120443

IUPAC(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
SMILESO=c1cccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H,(H,9,10,11)
InChIKeyYHKPRAODKWUUHC-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.23
Rot. Bonds2

About (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate

(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate (PubChem CID 87120443) has the molecular formula C7H6O5S and a molecular weight of 202.19 g/mol. Its IUPAC name is (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
PubChem CID87120443
Molecular FormulaC7H6O5S
Molecular Weight202.19 g/mol
Exact Mass201.99
IUPAC Name(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
SMILESO=c1cccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H,(H,9,10,11)
InChIKeyYHKPRAODKWUUHC-UHFFFAOYSA-N
XLogP0.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The IUPAC name of (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate (CID 87120443) is (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate.
What is the SMILES notation for (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The canonical SMILES for (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate is O=c1cccccc1OS(=O)(=O)O.
What is the InChIKey of (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The InChIKey is YHKPRAODKWUUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S/c8-6-4-2-1-3-5-7(6)12-13(9,10)11/h1-5H,(H,9,10,11).
What are the key properties of (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate has a molecular weight of 202.19 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate is sourced from PubChem (CID 87120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).