5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid

C11H8ClNO2S — CID 12897035

IUPAC5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C11H8ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-7(6-13-10)11(14)15/h1-6,13H,(H,14,15)
InChIKeyFDGQPYUEWYMJAZ-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.52
Rot. Bonds3

About 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid

5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid (PubChem CID 12897035) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid
PubChem CID12897035
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C11H8ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-7(6-13-10)11(14)15/h1-6,13H,(H,14,15)
InChIKeyFDGQPYUEWYMJAZ-UHFFFAOYSA-N
XLogP3.52
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid (CID 12897035) is 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]c(Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is FDGQPYUEWYMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-7(6-13-10)11(14)15/h1-6,13H,(H,14,15).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid?
5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 253.71 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 12897035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).