methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate

C13H11NO5S — CID 20624037

IUPACmethyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO5S/c1-19-13(16)12-7-10(9-15)8-14(12)20(17,18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyDAYPMOLAKUITTO-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.32
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate

methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate (PubChem CID 20624037) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
PubChem CID20624037
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namemethyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO5S/c1-19-13(16)12-7-10(9-15)8-14(12)20(17,18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyDAYPMOLAKUITTO-UHFFFAOYSA-N
XLogP1.32
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate (CID 20624037) is methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate is COC(=O)c1cc(C=O)cn1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate?
The InChIKey is DAYPMOLAKUITTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-19-13(16)12-7-10(9-15)8-14(12)20(17,18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate?
methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate is sourced from PubChem (CID 20624037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).