3-(1-methylsulfonylpyrrol-3-yl)propanoic acid

C8H11NO4S — CID 83534658

IUPAC3-(1-methylsulfonylpyrrol-3-yl)propanoic acid
SMILESCS(=O)(=O)n1ccc(CCC(=O)O)c1
InChIInChI=1S/C8H11NO4S/c1-14(12,13)9-5-4-7(6-9)2-3-8(10)11/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyXCPWFISEADSBEY-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.31
Rot. Bonds4

About 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid

3-(1-methylsulfonylpyrrol-3-yl)propanoic acid (PubChem CID 83534658) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methylsulfonylpyrrol-3-yl)propanoic acid
PubChem CID83534658
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name3-(1-methylsulfonylpyrrol-3-yl)propanoic acid
SMILESCS(=O)(=O)n1ccc(CCC(=O)O)c1
InChIInChI=1S/C8H11NO4S/c1-14(12,13)9-5-4-7(6-9)2-3-8(10)11/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyXCPWFISEADSBEY-UHFFFAOYSA-N
XLogP0.31
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-Pyrrol-3-yl)-propionic acid
CID 22135411
3-[1-(2-Fluoroethyl)pyrrol-3-yl]propanoic acid
CID 84660007
3-[1-(2,2-Difluoroethyl)pyrrol-3-yl]propanoic acid
CID 84671245
3-[1-(2-Fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid
CID 84679676
3-[1-(2,2-Difluoropropyl)pyrrol-3-yl]propanoic acid
CID 84682514
3-[1-(2,2-Difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid
CID 84682515
3-[1-(2,2-Difluoropropyl)pyrrol-3-yl]-2-methylpropanoic acid
CID 84694407
3-Pyridin-3-yl-3-sulfopropanoic acid
CID 20265793
3-(1-methyl-1H-pyrrol-3-yl)propanoic acid
CID 68425938
2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoic acid
CID 69093289
2-methyl-3-(1H-pyrrol-3-yl)propanoic acid
CID 82595111
2,2-Dimethyl-3-pyridin-3-ylpropanoic acid;methanesulfonic acid
CID 88312090

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid (CID 83534658) is 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid is CS(=O)(=O)n1ccc(CCC(=O)O)c1.
What is the InChIKey of 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid?
The InChIKey is XCPWFISEADSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-14(12,13)9-5-4-7(6-9)2-3-8(10)11/h4-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid?
3-(1-methylsulfonylpyrrol-3-yl)propanoic acid has a molecular weight of 217.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpyrrol-3-yl)propanoic acid is sourced from PubChem (CID 83534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).