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

C18H20FNO8S — CID 174786367

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(CC(C)C)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H20FNO8S/c1-9(2)8-12-13(15(21)22)14(19)20(18(12,16(23)24)17(25)26)29(27,28)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyFAMMFQAJAPRSTB-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.84
Rot. Bonds7

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

5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174786367) has the molecular formula C18H20FNO8S and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174786367
Molecular FormulaC18H20FNO8S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(CC(C)C)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H20FNO8S/c1-9(2)8-12-13(15(21)22)14(19)20(18(12,16(23)24)17(25)26)29(27,28)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyFAMMFQAJAPRSTB-UHFFFAOYSA-N
XLogP1.84
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.84
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-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174786367) is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(CC(C)C)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is FAMMFQAJAPRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO8S/c1-9(2)8-12-13(15(21)22)14(19)20(18(12,16(23)24)17(25)26)29(27,28)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 429.42 g/mol, XLogP of 1.84, 7 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-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174786367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).