2H-pyridin-1-yl hydrogen sulfate

C5H7NO4S — CID 23283877

IUPAC2H-pyridin-1-yl hydrogen sulfate
SMILESO=S(=O)(O)ON1C=CC=CC1
InChIInChI=1S/C5H7NO4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4H,5H2,(H,7,8,9)
InChIKeySHEQAQKBSYPEMX-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.11
Rot. Bonds2

About 2H-pyridin-1-yl hydrogen sulfate

2H-pyridin-1-yl hydrogen sulfate (PubChem CID 23283877) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 2H-pyridin-1-yl hydrogen sulfate.

Molecular Properties

Compound Name2H-pyridin-1-yl hydrogen sulfate
PubChem CID23283877
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name2H-pyridin-1-yl hydrogen sulfate
SMILESO=S(=O)(O)ON1C=CC=CC1
InChIInChI=1S/C5H7NO4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4H,5H2,(H,7,8,9)
InChIKeySHEQAQKBSYPEMX-UHFFFAOYSA-N
XLogP0.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.11
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 2H-pyridin-1-yl hydrogen sulfate?
The IUPAC name of 2H-pyridin-1-yl hydrogen sulfate (CID 23283877) is 2H-pyridin-1-yl hydrogen sulfate.
What is the SMILES notation for 2H-pyridin-1-yl hydrogen sulfate?
The canonical SMILES for 2H-pyridin-1-yl hydrogen sulfate is O=S(=O)(O)ON1C=CC=CC1.
What is the InChIKey of 2H-pyridin-1-yl hydrogen sulfate?
The InChIKey is SHEQAQKBSYPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-4H,5H2,(H,7,8,9).
What are the key properties of 2H-pyridin-1-yl hydrogen sulfate?
2H-pyridin-1-yl hydrogen sulfate has a molecular weight of 177.18 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyridin-1-yl hydrogen sulfate is sourced from PubChem (CID 23283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).