1H-pyrrole-3-sulfonic acid

C4H5NO3S — CID 12071822

IUPAC1H-pyrrole-3-sulfonic acid
SMILESO=S(=O)(O)c1cc[nH]c1
InChIInChI=1S/C4H5NO3S/c6-9(7,8)4-1-2-5-3-4/h1-3,5H,(H,6,7,8)
InChIKeyGSRNKRUJQAFELZ-UHFFFAOYSA-N
MW147.16 g/mol
LogP0.26
Rot. Bonds1

About 1H-pyrrole-3-sulfonic acid

1H-pyrrole-3-sulfonic acid (PubChem CID 12071822) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 1H-pyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1H-pyrrole-3-sulfonic acid
PubChem CID12071822
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name1H-pyrrole-3-sulfonic acid
SMILESO=S(=O)(O)c1cc[nH]c1
InChIInChI=1S/C4H5NO3S/c6-9(7,8)4-1-2-5-3-4/h1-3,5H,(H,6,7,8)
InChIKeyGSRNKRUJQAFELZ-UHFFFAOYSA-N
XLogP0.26
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1H-pyrrole-3-sulfonic acid?
The IUPAC name of 1H-pyrrole-3-sulfonic acid (CID 12071822) is 1H-pyrrole-3-sulfonic acid.
What is the SMILES notation for 1H-pyrrole-3-sulfonic acid?
The canonical SMILES for 1H-pyrrole-3-sulfonic acid is O=S(=O)(O)c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-sulfonic acid?
The InChIKey is GSRNKRUJQAFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c6-9(7,8)4-1-2-5-3-4/h1-3,5H,(H,6,7,8).
What are the key properties of 1H-pyrrole-3-sulfonic acid?
1H-pyrrole-3-sulfonic acid has a molecular weight of 147.16 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-sulfonic acid is sourced from PubChem (CID 12071822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).