5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde

C18H12F3NO3S — CID 86620737

IUPAC5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)15-6-8-16(9-7-15)26(24,25)22-11-13(12-23)10-17(22)14-4-2-1-3-5-14/h1-12H
InChIKeyTVOZQSXDVOIYBY-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.22
Rot. Bonds4

About 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde

5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde (PubChem CID 86620737) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde
PubChem CID86620737
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Name5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)15-6-8-16(9-7-15)26(24,25)22-11-13(12-23)10-17(22)14-4-2-1-3-5-14/h1-12H
InChIKeyTVOZQSXDVOIYBY-UHFFFAOYSA-N
XLogP4.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde (CID 86620737) is 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The InChIKey is TVOZQSXDVOIYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c19-18(20,21)15-6-8-16(9-7-15)26(24,25)22-11-13(12-23)10-17(22)14-4-2-1-3-5-14/h1-12H.
What are the key properties of 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde has a molecular weight of 379.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 86620737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).