pyridin-3-yl hydrogen sulfite

C5H5NO3S — CID 68912651

IUPACpyridin-3-yl hydrogen sulfite
SMILESO=S(O)Oc1cccnc1
InChIInChI=1S/C5H5NO3S/c7-10(8)9-5-2-1-3-6-4-5/h1-4H,(H,7,8)
InChIKeyQIAAAYHDPDGVKO-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.60
Rot. Bonds2

About pyridin-3-yl hydrogen sulfite

pyridin-3-yl hydrogen sulfite (PubChem CID 68912651) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is pyridin-3-yl hydrogen sulfite.

Molecular Properties

Compound Namepyridin-3-yl hydrogen sulfite
PubChem CID68912651
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Namepyridin-3-yl hydrogen sulfite
SMILESO=S(O)Oc1cccnc1
InChIInChI=1S/C5H5NO3S/c7-10(8)9-5-2-1-3-6-4-5/h1-4H,(H,7,8)
InChIKeyQIAAAYHDPDGVKO-UHFFFAOYSA-N
XLogP0.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl hydrogen sulfite?
The IUPAC name of pyridin-3-yl hydrogen sulfite (CID 68912651) is pyridin-3-yl hydrogen sulfite.
What is the SMILES notation for pyridin-3-yl hydrogen sulfite?
The canonical SMILES for pyridin-3-yl hydrogen sulfite is O=S(O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl hydrogen sulfite?
The InChIKey is QIAAAYHDPDGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c7-10(8)9-5-2-1-3-6-4-5/h1-4H,(H,7,8).
What are the key properties of pyridin-3-yl hydrogen sulfite?
pyridin-3-yl hydrogen sulfite has a molecular weight of 159.17 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl hydrogen sulfite is sourced from PubChem (CID 68912651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).