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

C7H11NO3S — CID 58931813

IUPAC3-pyrrol-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1cccc1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2,(H,9,10,11)
InChIKeyWBGJFLMSFDZHPO-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.77
Rot. Bonds4

About 3-pyrrol-1-ylpropane-1-sulfonic acid

3-pyrrol-1-ylpropane-1-sulfonic acid (PubChem CID 58931813) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-pyrrol-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-pyrrol-1-ylpropane-1-sulfonic acid
PubChem CID58931813
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-pyrrol-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1cccc1
InChIInChI=1S/C7H11NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2,(H,9,10,11)
InChIKeyWBGJFLMSFDZHPO-UHFFFAOYSA-N
XLogP0.77
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.77
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

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CID 102114026
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1-(2-methylsulfonylethyl)pyrrole
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3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052
3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid
CID 175954593
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
4-(2-pyrrol-1-ylethylsulfamoyl)butanoic acid
CID 106390637
3-pyrrol-1-ylpropyl methanesulfonate
CID 59718383
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044

Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylpropane-1-sulfonic acid?
The IUPAC name of 3-pyrrol-1-ylpropane-1-sulfonic acid (CID 58931813) is 3-pyrrol-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-pyrrol-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-pyrrol-1-ylpropane-1-sulfonic acid is O=S(=O)(O)CCCn1cccc1.
What is the InChIKey of 3-pyrrol-1-ylpropane-1-sulfonic acid?
The InChIKey is WBGJFLMSFDZHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2,(H,9,10,11).
What are the key properties of 3-pyrrol-1-ylpropane-1-sulfonic acid?
3-pyrrol-1-ylpropane-1-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 58931813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).