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

C18H14FNO8S2 — CID 174786291

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3cccs3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H14FNO8S2/c1-9-4-6-10(7-5-9)30(27,28)20-14(19)12(15(21)22)13(11-3-2-8-29-11)18(20,16(23)24)17(25)26/h2-8,13H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyYDUGOOGSCIQLRP-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.02
Rot. Bonds6

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

5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174786291) has the molecular formula C18H14FNO8S2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174786291
Molecular FormulaC18H14FNO8S2
Molecular Weight455.44 g/mol
Exact Mass455.01
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3cccs3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H14FNO8S2/c1-9-4-6-10(7-5-9)30(27,28)20-14(19)12(15(21)22)13(11-3-2-8-29-11)18(20,16(23)24)17(25)26/h2-8,13H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyYDUGOOGSCIQLRP-UHFFFAOYSA-N
XLogP2.02
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174786291) is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3cccs3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is YDUGOOGSCIQLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO8S2/c1-9-4-6-10(7-5-9)30(27,28)20-14(19)12(15(21)22)13(11-3-2-8-29-11)18(20,16(23)24)17(25)26/h2-8,13H,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174786291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).