1H-pyrrole-3-sulfonate

C4H4NO3S- — CID 21130537

IUPAC1H-pyrrole-3-sulfonate
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)/p-1
InChIKeyGSRNKRUJQAFELZ-UHFFFAOYSA-M
MW146.15 g/mol
LogP-0.08
Rot. Bonds1

About 1H-pyrrole-3-sulfonate

1H-pyrrole-3-sulfonate (PubChem CID 21130537) has the molecular formula C4H4NO3S- and a molecular weight of 146.15 g/mol. Its IUPAC name is 1H-pyrrole-3-sulfonate.

Molecular Properties

Compound Name1H-pyrrole-3-sulfonate
PubChem CID21130537
Molecular FormulaC4H4NO3S-
Molecular Weight146.15 g/mol
Exact Mass145.99
IUPAC Name1H-pyrrole-3-sulfonate
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)/p-1
InChIKeyGSRNKRUJQAFELZ-UHFFFAOYSA-M
XLogP-0.08
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-0.08
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

1H-pyrrole-3-sulfonamide
CID 19693820
4-oxo-1H-pyridine-3-sulfonate
CID 7365266
N-(2-hydroxyethyl)-1H-pyrrole-3-sulfonamide
CID 43501955
2-methyl-2-(1H-pyrrol-3-ylsulfonyl)propan-1-ol
CID 116855267
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
(3R)-3-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 104975048
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
(4-methylsulfonylphenyl)-(1H-pyrrol-3-yl)methanol
CID 63748924
5-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-amine
CID 79994455

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-sulfonate?
The IUPAC name of 1H-pyrrole-3-sulfonate (CID 21130537) is 1H-pyrrole-3-sulfonate.
What is the SMILES notation for 1H-pyrrole-3-sulfonate?
The canonical SMILES for 1H-pyrrole-3-sulfonate is O=S(=O)([O-])c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-sulfonate?
The InChIKey is GSRNKRUJQAFELZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO3S/c6-9(7,8)4-1-2-5-3-4/h1-3,5H,(H,6,7,8)/p-1.
What are the key properties of 1H-pyrrole-3-sulfonate?
1H-pyrrole-3-sulfonate has a molecular weight of 146.15 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-sulfonate is sourced from PubChem (CID 21130537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).