1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde

C12H8F3NO3S — CID 11493195

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(18,19)11-3-1-10(2-4-11)16-6-5-9(7-16)8-17/h1-8H
InChIKeyCPBXQVVOKBJAOD-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.58
Rot. Bonds3

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

1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 11493195) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID11493195
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(18,19)11-3-1-10(2-4-11)16-6-5-9(7-16)8-17/h1-8H
InChIKeyCPBXQVVOKBJAOD-UHFFFAOYSA-N
XLogP2.58
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
CID 162644310
1-(4-fluorophenyl)-1H-pyrrole-3-carbaldehyde
CID 4715098
1-phenyl-1H-pyrrole-3-carbaldehyde
CID 10920962
1-Tosyl-1H-pyrrole-3-carbaldehyde
CID 10377367
1-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde
CID 4715071
1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 10466763
1-(4-Fluorophenyl)-4-formyl-2-(4-methylsulfonylphenyl)pyrrole
CID 21862756
1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 28689575
1-(3-Fluorophenyl)pyrrole-3-carbaldehyde
CID 85970756
5-phenyl-1-({4-[(trifluoromethyl)sulfonyl]phenyl}sulfonyl)-1H-pyrrole-3-carbaldehyde
CID 86620788
3-(4-Fluorobenzenesulfonyl)pyridine-4-carbaldehyde
CID 86652182
2-[Benzenesulfonyl(fluoro)methyl]pyridine-3-carbaldehyde
CID 90105440

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde (CID 11493195) is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde is O=Cc1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is CPBXQVVOKBJAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)20(18,19)11-3-1-10(2-4-11)16-6-5-9(7-16)8-17/h1-8H.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde?
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 303.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 11493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).