pyrrole-1-carbonyl sulfite

C5H4NO4S- — CID 174865912

IUPACpyrrole-1-carbonyl sulfite
SMILESO=C(OS(=O)[O-])n1cccc1
InChIInChI=1S/C5H5NO4S/c7-5(10-11(8)9)6-3-1-2-4-6/h1-4H,(H,8,9)/p-1
InChIKeyZIBJTHWRZGTGMF-UHFFFAOYSA-M
MW174.16 g/mol
LogP0.27
Rot. Bonds1

About pyrrole-1-carbonyl sulfite

pyrrole-1-carbonyl sulfite (PubChem CID 174865912) has the molecular formula C5H4NO4S- and a molecular weight of 174.16 g/mol. Its IUPAC name is pyrrole-1-carbonyl sulfite.

Molecular Properties

Compound Namepyrrole-1-carbonyl sulfite
PubChem CID174865912
Molecular FormulaC5H4NO4S-
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Namepyrrole-1-carbonyl sulfite
SMILESO=C(OS(=O)[O-])n1cccc1
InChIInChI=1S/C5H5NO4S/c7-5(10-11(8)9)6-3-1-2-4-6/h1-4H,(H,8,9)/p-1
InChIKeyZIBJTHWRZGTGMF-UHFFFAOYSA-M
XLogP0.27
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 pyrrole-1-carbonyl sulfite?
The IUPAC name of pyrrole-1-carbonyl sulfite (CID 174865912) is pyrrole-1-carbonyl sulfite.
What is the SMILES notation for pyrrole-1-carbonyl sulfite?
The canonical SMILES for pyrrole-1-carbonyl sulfite is O=C(OS(=O)[O-])n1cccc1.
What is the InChIKey of pyrrole-1-carbonyl sulfite?
The InChIKey is ZIBJTHWRZGTGMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO4S/c7-5(10-11(8)9)6-3-1-2-4-6/h1-4H,(H,8,9)/p-1.
What are the key properties of pyrrole-1-carbonyl sulfite?
pyrrole-1-carbonyl sulfite has a molecular weight of 174.16 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-1-carbonyl sulfite is sourced from PubChem (CID 174865912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).