pyridin-3-yl hydrogen sulfate

C5H5NO4S — CID 22642043

IUPACpyridin-3-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccnc1
InChIInChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChIKeyBDERIBJTVYFANV-UHFFFAOYSA-N
MW175.17 g/mol
LogP0.26
Rot. Bonds2

About pyridin-3-yl hydrogen sulfate

pyridin-3-yl hydrogen sulfate (PubChem CID 22642043) has the molecular formula C5H5NO4S and a molecular weight of 175.17 g/mol. Its IUPAC name is pyridin-3-yl hydrogen sulfate.

Molecular Properties

Compound Namepyridin-3-yl hydrogen sulfate
PubChem CID22642043
Molecular FormulaC5H5NO4S
Molecular Weight175.17 g/mol
Exact Mass174.99
IUPAC Namepyridin-3-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccnc1
InChIInChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChIKeyBDERIBJTVYFANV-UHFFFAOYSA-N
XLogP0.26
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 50.26
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 pyridin-3-yl hydrogen sulfate?
The IUPAC name of pyridin-3-yl hydrogen sulfate (CID 22642043) is pyridin-3-yl hydrogen sulfate.
What is the SMILES notation for pyridin-3-yl hydrogen sulfate?
The canonical SMILES for pyridin-3-yl hydrogen sulfate is O=S(=O)(O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl hydrogen sulfate?
The InChIKey is BDERIBJTVYFANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9).
What are the key properties of pyridin-3-yl hydrogen sulfate?
pyridin-3-yl hydrogen sulfate has a molecular weight of 175.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl hydrogen sulfate is sourced from PubChem (CID 22642043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).