(3-oxo-4H-quinolin-2-yl) hydrogen sulfate

C9H7NO5S — CID 88541973

IUPAC(3-oxo-4H-quinolin-2-yl) hydrogen sulfate
SMILESO=C1Cc2ccccc2N=C1OS(=O)(=O)O
InChIInChI=1S/C9H7NO5S/c11-8-5-6-3-1-2-4-7(6)10-9(8)15-16(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyYQBABHQMMOSOMW-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.66
Rot. Bonds1

About (3-oxo-4H-quinolin-2-yl) hydrogen sulfate

(3-oxo-4H-quinolin-2-yl) hydrogen sulfate (PubChem CID 88541973) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is (3-oxo-4H-quinolin-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-oxo-4H-quinolin-2-yl) hydrogen sulfate
PubChem CID88541973
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name(3-oxo-4H-quinolin-2-yl) hydrogen sulfate
SMILESO=C1Cc2ccccc2N=C1OS(=O)(=O)O
InChIInChI=1S/C9H7NO5S/c11-8-5-6-3-1-2-4-7(6)10-9(8)15-16(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyYQBABHQMMOSOMW-UHFFFAOYSA-N
XLogP0.66
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-oxo-4H-quinolin-2-yl) hydrogen sulfate?
The IUPAC name of (3-oxo-4H-quinolin-2-yl) hydrogen sulfate (CID 88541973) is (3-oxo-4H-quinolin-2-yl) hydrogen sulfate.
What is the SMILES notation for (3-oxo-4H-quinolin-2-yl) hydrogen sulfate?
The canonical SMILES for (3-oxo-4H-quinolin-2-yl) hydrogen sulfate is O=C1Cc2ccccc2N=C1OS(=O)(=O)O.
What is the InChIKey of (3-oxo-4H-quinolin-2-yl) hydrogen sulfate?
The InChIKey is YQBABHQMMOSOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-8-5-6-3-1-2-4-7(6)10-9(8)15-16(12,13)14/h1-4H,5H2,(H,12,13,14).
What are the key properties of (3-oxo-4H-quinolin-2-yl) hydrogen sulfate?
(3-oxo-4H-quinolin-2-yl) hydrogen sulfate has a molecular weight of 241.22 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-quinolin-2-yl) hydrogen sulfate is sourced from PubChem (CID 88541973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).