pyridin-3-yl sulfate

C5H4NO4S- — CID 22642042

IUPACpyridin-3-yl 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)/p-1
InChIKeyBDERIBJTVYFANV-UHFFFAOYSA-M
MW174.16 g/mol
LogP-0.08
Rot. Bonds2

About pyridin-3-yl sulfate

pyridin-3-yl sulfate (PubChem CID 22642042) has the molecular formula C5H4NO4S- and a molecular weight of 174.16 g/mol. Its IUPAC name is pyridin-3-yl sulfate.

Molecular Properties

Compound Namepyridin-3-yl sulfate
PubChem CID22642042
Molecular FormulaC5H4NO4S-
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Namepyridin-3-yl 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)/p-1
InChIKeyBDERIBJTVYFANV-UHFFFAOYSA-M
XLogP-0.08
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl sulfate?
The IUPAC name of pyridin-3-yl sulfate (CID 22642042) is pyridin-3-yl sulfate.
What is the SMILES notation for pyridin-3-yl sulfate?
The canonical SMILES for pyridin-3-yl sulfate is O=S(=O)([O-])Oc1cccnc1.
What is the InChIKey of pyridin-3-yl sulfate?
The InChIKey is BDERIBJTVYFANV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of pyridin-3-yl sulfate?
pyridin-3-yl sulfate has a molecular weight of 174.16 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl sulfate is sourced from PubChem (CID 22642042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).