triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

C20H24FNO8S — CID 141434091

IUPACtriethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1F
InChIInChI=1S/C20H24FNO8S/c1-5-28-17(23)15-12-22(31(26,27)14-10-8-13(4)9-11-14)20(16(15)21,18(24)29-6-2)19(25)30-7-3/h8-12,16H,5-7H2,1-4H3
InChIKeyZMJLWUUNXWVFIU-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.65
Rot. Bonds8

About triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 141434091) has the molecular formula C20H24FNO8S and a molecular weight of 457.48 g/mol. Its IUPAC name is triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID141434091
Molecular FormulaC20H24FNO8S
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Nametriethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1F
InChIInChI=1S/C20H24FNO8S/c1-5-28-17(23)15-12-22(31(26,27)14-10-8-13(4)9-11-14)20(16(15)21,18(24)29-6-2)19(25)30-7-3/h8-12,16H,5-7H2,1-4H3
InChIKeyZMJLWUUNXWVFIU-UHFFFAOYSA-N
XLogP1.65
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529422
triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate
CID 141434079
triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434081
diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
CID 141434089

Frequently Asked Questions

What is the IUPAC name of triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (CID 141434091) is triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1F.
What is the InChIKey of triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is ZMJLWUUNXWVFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO8S/c1-5-28-17(23)15-12-22(31(26,27)14-10-8-13(4)9-11-14)20(16(15)21,18(24)29-6-2)19(25)30-7-3/h8-12,16H,5-7H2,1-4H3.
What are the key properties of triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 457.48 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 141434091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).