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

C20H15FN2O10S — CID 175295548

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H15FN2O10S/c1-10-2-8-13(9-3-10)34(32,33)22-16(21)14(17(24)25)15(20(22,18(26)27)19(28)29)11-4-6-12(7-5-11)23(30)31/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPJCXZMIUEHXUJQ-UHFFFAOYSA-N
MW494.41 g/mol
LogP1.87
Rot. Bonds7

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

5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 175295548) has the molecular formula C20H15FN2O10S and a molecular weight of 494.41 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID175295548
Molecular FormulaC20H15FN2O10S
Molecular Weight494.41 g/mol
Exact Mass494.04
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H15FN2O10S/c1-10-2-8-13(9-3-10)34(32,33)22-16(21)14(17(24)25)15(20(22,18(26)27)19(28)29)11-4-6-12(7-5-11)23(30)31/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPJCXZMIUEHXUJQ-UHFFFAOYSA-N
XLogP1.87
TPSA192.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid (CID 175295548) is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is PJCXZMIUEHXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O10S/c1-10-2-8-13(9-3-10)34(32,33)22-16(21)14(17(24)25)15(20(22,18(26)27)19(28)29)11-4-6-12(7-5-11)23(30)31/h2-9,15H,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 494.41 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 175295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).