4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid

C16H19NO6S — CID 118875689

IUPAC4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=C(C(C)(C)C)C(=O)N(C(=O)O)C2)cc1
InChIInChI=1S/C16H19NO6S/c1-10-5-7-11(8-6-10)24(21,22)23-12-9-17(15(19)20)14(18)13(12)16(2,3)4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyYBMUIVOYINTMCE-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.52
Rot. Bonds3

About 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid

4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid (PubChem CID 118875689) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid
PubChem CID118875689
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=C(C(C)(C)C)C(=O)N(C(=O)O)C2)cc1
InChIInChI=1S/C16H19NO6S/c1-10-5-7-11(8-6-10)24(21,22)23-12-9-17(15(19)20)14(18)13(12)16(2,3)4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyYBMUIVOYINTMCE-UHFFFAOYSA-N
XLogP2.52
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid (CID 118875689) is 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC2=C(C(C)(C)C)C(=O)N(C(=O)O)C2)cc1.
What is the InChIKey of 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid?
The InChIKey is YBMUIVOYINTMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-10-5-7-11(8-6-10)24(21,22)23-12-9-17(15(19)20)14(18)13(12)16(2,3)4/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid?
4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 118875689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).