2-sulfonylpyrrole;hydrochloride

C4H4ClNO2S — CID 87672295

IUPAC2-sulfonylpyrrole;hydrochloride
SMILESCl.O=S(=O)=C1C=CC=N1
InChIInChI=1S/C4H3NO2S.ClH/c6-8(7)4-2-1-3-5-4;/h1-3H;1H
InChIKeyKHVRLCCFKPQABK-UHFFFAOYSA-N
MW165.60 g/mol
LogP0.06
Rot. Bonds

About 2-sulfonylpyrrole;hydrochloride

2-sulfonylpyrrole;hydrochloride (PubChem CID 87672295) has the molecular formula C4H4ClNO2S and a molecular weight of 165.60 g/mol. Its IUPAC name is 2-sulfonylpyrrole;hydrochloride.

Molecular Properties

Compound Name2-sulfonylpyrrole;hydrochloride
PubChem CID87672295
Molecular FormulaC4H4ClNO2S
Molecular Weight165.60 g/mol
Exact Mass164.97
IUPAC Name2-sulfonylpyrrole;hydrochloride
SMILESCl.O=S(=O)=C1C=CC=N1
InChIInChI=1S/C4H3NO2S.ClH/c6-8(7)4-2-1-3-5-4;/h1-3H;1H
InChIKeyKHVRLCCFKPQABK-UHFFFAOYSA-N
XLogP0.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.60
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonylpyrrole;hydrochloride?
The IUPAC name of 2-sulfonylpyrrole;hydrochloride (CID 87672295) is 2-sulfonylpyrrole;hydrochloride.
What is the SMILES notation for 2-sulfonylpyrrole;hydrochloride?
The canonical SMILES for 2-sulfonylpyrrole;hydrochloride is Cl.O=S(=O)=C1C=CC=N1.
What is the InChIKey of 2-sulfonylpyrrole;hydrochloride?
The InChIKey is KHVRLCCFKPQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S.ClH/c6-8(7)4-2-1-3-5-4;/h1-3H;1H.
What are the key properties of 2-sulfonylpyrrole;hydrochloride?
2-sulfonylpyrrole;hydrochloride has a molecular weight of 165.60 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonylpyrrole;hydrochloride is sourced from PubChem (CID 87672295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).