1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid

C11H8BrNO4S — CID 84608718

IUPAC1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C11H8BrNO4S/c12-9-1-3-10(4-2-9)18(16,17)13-6-5-8(7-13)11(14)15/h1-7H,(H,14,15)
InChIKeyPMPMTFNUYCNFIZ-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid

1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid (PubChem CID 84608718) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
PubChem CID84608718
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C11H8BrNO4S/c12-9-1-3-10(4-2-9)18(16,17)13-6-5-8(7-13)11(14)15/h1-7H,(H,14,15)
InChIKeyPMPMTFNUYCNFIZ-UHFFFAOYSA-N
XLogP2.19
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid (CID 84608718) is 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid is O=C(O)c1ccn(S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid?
The InChIKey is PMPMTFNUYCNFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c12-9-1-3-10(4-2-9)18(16,17)13-6-5-8(7-13)11(14)15/h1-7H,(H,14,15).
What are the key properties of 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid?
1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid has a molecular weight of 330.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84608718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).