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

C20H16FNO8S — CID 174786325

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccccc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H16FNO8S/c1-11-7-9-13(10-8-11)31(29,30)22-16(21)14(17(23)24)15(12-5-3-2-4-6-12)20(22,18(25)26)19(27)28/h2-10,15H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHXQSGQNWDGHTBQ-UHFFFAOYSA-N
MW449.41 g/mol
LogP1.96
Rot. Bonds6

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

5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174786325) has the molecular formula C20H16FNO8S and a molecular weight of 449.41 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174786325
Molecular FormulaC20H16FNO8S
Molecular Weight449.41 g/mol
Exact Mass449.06
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccccc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H16FNO8S/c1-11-7-9-13(10-8-11)31(29,30)22-16(21)14(17(23)24)15(12-5-3-2-4-6-12)20(22,18(25)26)19(27)28/h2-10,15H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHXQSGQNWDGHTBQ-UHFFFAOYSA-N
XLogP1.96
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 51.96
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 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174786325) is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccccc3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is HXQSGQNWDGHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO8S/c1-11-7-9-13(10-8-11)31(29,30)22-16(21)14(17(23)24)15(12-5-3-2-4-6-12)20(22,18(25)26)19(27)28/h2-10,15H,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 449.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).