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

C18H12F3NO5S2 — CID 86620788

IUPAC5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3NO5S2/c19-18(20,21)28(24,25)15-6-8-16(9-7-15)29(26,27)22-11-13(12-23)10-17(22)14-4-2-1-3-5-14/h1-12H
InChIKeyYLEHNZYKPGLRRC-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.50
Rot. Bonds5

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

5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde (PubChem CID 86620788) has the molecular formula C18H12F3NO5S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde
PubChem CID86620788
Molecular FormulaC18H12F3NO5S2
Molecular Weight443.42 g/mol
Exact Mass443.01
IUPAC Name5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3NO5S2/c19-18(20,21)28(24,25)15-6-8-16(9-7-15)29(26,27)22-11-13(12-23)10-17(22)14-4-2-1-3-5-14/h1-12H
InChIKeyYLEHNZYKPGLRRC-UHFFFAOYSA-N
XLogP3.50
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methylbenzene-1-sulfonyl)-1H-indole-3-carbaldehyde
CID 735817
1-(Benzenesulfonyl)-3-phenylindole-4,5-dione
CID 132251303
1-(4-Fluorophenyl)sulfonyl-3-phenylindole-4,5-dione
CID 137659568
1-(Phenylsulfonyl)-3-indolecarboxaldehyde
CID 363334
1-(3,4-Difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714062
1-(3-Fluorophenyl)sulfonyl-3-phenylindole-4,5-dione
CID 132251245
5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde
CID 86232932
1-(Benzenesulfonyl)-3-phenyl-7-phenylsulfanylindole-4,5-dione
CID 137644573
4-[2-(4-Fluorophenyl)-4-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162651917
1H-Pyrrole, 3-benzoyl-1-(phenylsulfonyl)-
CID 475638
(1-(2-fluorophenyl)-1H-pyrrol-3-yl)(4-(methylsulfonyl)phenyl)methanone
CID 46939840
1-(4-Methylbenzene-1-sulfonyl)-5-phenyl-1H-pyrrole-3-carboxamide
CID 70696422

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde (CID 86620788) is 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
The InChIKey is YLEHNZYKPGLRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S2/c19-18(20,21)28(24,25)15-6-8-16(9-7-15)29(26,27)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-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde?
5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde has a molecular weight of 443.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 86620788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).