1-pyrrol-1-ylpropane-1-sulfonic acid

C7H11NO3S — CID 87176099

IUPAC1-pyrrol-1-ylpropane-1-sulfonic acid
SMILESCCC(n1cccc1)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-7(12(9,10)11)8-5-3-4-6-8/h3-7H,2H2,1H3,(H,9,10,11)
InChIKeyKRSUHJYBYAHUTR-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.28
Rot. Bonds3

About 1-pyrrol-1-ylpropane-1-sulfonic acid

1-pyrrol-1-ylpropane-1-sulfonic acid (PubChem CID 87176099) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-pyrrol-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-pyrrol-1-ylpropane-1-sulfonic acid
PubChem CID87176099
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name1-pyrrol-1-ylpropane-1-sulfonic acid
SMILESCCC(n1cccc1)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-7(12(9,10)11)8-5-3-4-6-8/h3-7H,2H2,1H3,(H,9,10,11)
InChIKeyKRSUHJYBYAHUTR-UHFFFAOYSA-N
XLogP1.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.28
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-[2-(2-Pyrrol-1-ylethylsulfonyl)ethyl]pyrrole
CID 649341
1-methyl-1H-pyrrole-2-sulfonamide
CID 18971485
N-(2-mercaptoethyl)pyrrole
CID 6429336
1-methyl-1H-pyrrole-2-sulfonyl fluoride
CID 121552267
Pyrrole-1-sulfonic acid
CID 21262073
1-(Methanesulfonyl)-1H-pyrrole
CID 13163156
Thioethylpyrrole
CID 21799284
(1-Methyl-1H-pyrrol-3-YL)boronic acid
CID 22173280
1-(Ethanesulfonyl)pyrrole
CID 22200823
3-(1H-Pyrrol-1-yl)propane-1-sulfonic acid
CID 58931813
2-Pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid
CID 87961891
1-Butyl-3-methylpyrrole;trifluoromethanesulfonic acid
CID 90092690

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-ylpropane-1-sulfonic acid?
The IUPAC name of 1-pyrrol-1-ylpropane-1-sulfonic acid (CID 87176099) is 1-pyrrol-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 1-pyrrol-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 1-pyrrol-1-ylpropane-1-sulfonic acid is CCC(n1cccc1)S(=O)(=O)O.
What is the InChIKey of 1-pyrrol-1-ylpropane-1-sulfonic acid?
The InChIKey is KRSUHJYBYAHUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-7(12(9,10)11)8-5-3-4-6-8/h3-7H,2H2,1H3,(H,9,10,11).
What are the key properties of 1-pyrrol-1-ylpropane-1-sulfonic acid?
1-pyrrol-1-ylpropane-1-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 87176099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).