3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

C20H15BrFNO8S — CID 141434088

IUPAC3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(Br)cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H15BrFNO8S/c1-10-2-8-13(9-3-10)32(30,31)23-16(22)14(17(24)25)15(11-4-6-12(21)7-5-11)20(23,18(26)27)19(28)29/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBOKXEELFCWGTDP-UHFFFAOYSA-N
MW528.31 g/mol
LogP2.72
Rot. Bonds6

About 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 141434088) has the molecular formula C20H15BrFNO8S and a molecular weight of 528.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID141434088
Molecular FormulaC20H15BrFNO8S
Molecular Weight528.31 g/mol
Exact Mass526.97
IUPAC Name3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(Br)cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H15BrFNO8S/c1-10-2-8-13(9-3-10)32(30,31)23-16(22)14(17(24)25)15(11-4-6-12(21)7-5-11)20(23,18(26)27)19(28)29/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBOKXEELFCWGTDP-UHFFFAOYSA-N
XLogP2.72
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.31
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 141434088) is 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(Br)cc3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is BOKXEELFCWGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO8S/c1-10-2-8-13(9-3-10)32(30,31)23-16(22)14(17(24)25)15(11-4-6-12(21)7-5-11)20(23,18(26)27)19(28)29/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 528.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 141434088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).