1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid

C8H11NO4S — CID 60926704

IUPAC1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)CCn1cccc1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-14(12,13)6-5-9-4-2-3-7(9)8(10)11/h2-4H,5-6H2,1H3,(H,10,11)
InChIKeyYKXBQQRAMYDOMM-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.23
Rot. Bonds4

About 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid

1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid (PubChem CID 60926704) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
PubChem CID60926704
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)CCn1cccc1C(=O)O
InChIInChI=1S/C8H11NO4S/c1-14(12,13)6-5-9-4-2-3-7(9)8(10)11/h2-4H,5-6H2,1H3,(H,10,11)
InChIKeyYKXBQQRAMYDOMM-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid (CID 60926704) is 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid is CS(=O)(=O)CCn1cccc1C(=O)O.
What is the InChIKey of 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid?
The InChIKey is YKXBQQRAMYDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-14(12,13)6-5-9-4-2-3-7(9)8(10)11/h2-4H,5-6H2,1H3,(H,10,11).
What are the key properties of 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid?
1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 60926704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).