1-ethenylpyrrole;hydroxy sulfite

C6H8NO4S- — CID 157479860

IUPAC1-ethenylpyrrole;hydroxy sulfite
SMILESC=Cn1cccc1.O=S([O-])OO
InChIInChI=1S/C6H7N.H2O4S/c1-2-7-5-3-4-6-7;1-4-5(2)3/h2-6H,1H2;1H,(H,2,3)/p-1
InChIKeyLTBAVFLIMQOWNC-UHFFFAOYSA-M
MW190.20 g/mol
LogP0.86
Rot. Bonds2

About 1-ethenylpyrrole;hydroxy sulfite

1-ethenylpyrrole;hydroxy sulfite (PubChem CID 157479860) has the molecular formula C6H8NO4S- and a molecular weight of 190.20 g/mol. Its IUPAC name is 1-ethenylpyrrole;hydroxy sulfite.

Molecular Properties

Compound Name1-ethenylpyrrole;hydroxy sulfite
PubChem CID157479860
Molecular FormulaC6H8NO4S-
Molecular Weight190.20 g/mol
Exact Mass190.02
IUPAC Name1-ethenylpyrrole;hydroxy sulfite
SMILESC=Cn1cccc1.O=S([O-])OO
InChIInChI=1S/C6H7N.H2O4S/c1-2-7-5-3-4-6-7;1-4-5(2)3/h2-6H,1H2;1H,(H,2,3)/p-1
InChIKeyLTBAVFLIMQOWNC-UHFFFAOYSA-M
XLogP0.86
TPSA74.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 118684485
ethene;ethenyl hydrogen sulfite
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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrole;hydroxy sulfite?
The IUPAC name of 1-ethenylpyrrole;hydroxy sulfite (CID 157479860) is 1-ethenylpyrrole;hydroxy sulfite.
What is the SMILES notation for 1-ethenylpyrrole;hydroxy sulfite?
The canonical SMILES for 1-ethenylpyrrole;hydroxy sulfite is C=Cn1cccc1.O=S([O-])OO.
What is the InChIKey of 1-ethenylpyrrole;hydroxy sulfite?
The InChIKey is LTBAVFLIMQOWNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N.H2O4S/c1-2-7-5-3-4-6-7;1-4-5(2)3/h2-6H,1H2;1H,(H,2,3)/p-1.
What are the key properties of 1-ethenylpyrrole;hydroxy sulfite?
1-ethenylpyrrole;hydroxy sulfite has a molecular weight of 190.20 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrole;hydroxy sulfite is sourced from PubChem (CID 157479860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).