1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid

C12H11NO4S — CID 44630519

IUPAC1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1
InChIInChI=1S/C12H11NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyDQYUJWUNUUMULM-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.73
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid

1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 44630519) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
PubChem CID44630519
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1
InChIInChI=1S/C12H11NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKeyDQYUJWUNUUMULM-UHFFFAOYSA-N
XLogP1.73
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid (CID 44630519) is 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is DQYUJWUNUUMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h2-8H,1H3,(H,14,15).
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid?
1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 44630519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).