pyrrole-1-sulfonic acid

C4H5NO3S — CID 21262073

IUPACpyrrole-1-sulfonic acid
SMILESO=S(=O)(O)n1cccc1
InChIInChI=1S/C4H5NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H,(H,6,7,8)
InChIKeyBIJVSQMOGGBMKA-UHFFFAOYSA-N
MW147.16 g/mol
LogP0.14
Rot. Bonds1

About pyrrole-1-sulfonic acid

pyrrole-1-sulfonic acid (PubChem CID 21262073) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is pyrrole-1-sulfonic acid.

Molecular Properties

Compound Namepyrrole-1-sulfonic acid
PubChem CID21262073
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Namepyrrole-1-sulfonic acid
SMILESO=S(=O)(O)n1cccc1
InChIInChI=1S/C4H5NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H,(H,6,7,8)
InChIKeyBIJVSQMOGGBMKA-UHFFFAOYSA-N
XLogP0.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrrole
CID 7304
1-Ethylpyrrole
CID 185226
1-(prop-2-en-1-yl)-1H-pyrrole
CID 527525
1-Butylpyrrole
CID 68529
1h-pyrrole, potassium salt
CID 10898667
1H-Pyrrole, 1-propyl-
CID 521329
1-Vinylpyrrole
CID 5324683
1-(methoxymethyl)-1H-pyrrole
CID 12632246
1-(3-fluoropropyl)-1H-pyrrole
CID 66718297
1-(Fluoromethyl)-1H-pyrrole
CID 14786527
N-fluoropyrrole
CID 18537699
Pyrrole triflate
CID 87792268

Frequently Asked Questions

What is the IUPAC name of pyrrole-1-sulfonic acid?
The IUPAC name of pyrrole-1-sulfonic acid (CID 21262073) is pyrrole-1-sulfonic acid.
What is the SMILES notation for pyrrole-1-sulfonic acid?
The canonical SMILES for pyrrole-1-sulfonic acid is O=S(=O)(O)n1cccc1.
What is the InChIKey of pyrrole-1-sulfonic acid?
The InChIKey is BIJVSQMOGGBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H,(H,6,7,8).
What are the key properties of pyrrole-1-sulfonic acid?
pyrrole-1-sulfonic acid has a molecular weight of 147.16 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-1-sulfonic acid is sourced from PubChem (CID 21262073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).