5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C18H18FNO3S — CID 22250534

IUPAC5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(C=O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-2-9-17(10-3-13)24(22,23)20-16(12-21)8-11-18(20)14-4-6-15(19)7-5-14/h2-7,9-10,12,16,18H,8,11H2,1H3
InChIKeyXCZBCIVLBIFYLB-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.23
Rot. Bonds4

About 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 22250534) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID22250534
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(C=O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-2-9-17(10-3-13)24(22,23)20-16(12-21)8-11-18(20)14-4-6-15(19)7-5-14/h2-7,9-10,12,16,18H,8,11H2,1H3
InChIKeyXCZBCIVLBIFYLB-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 22250534) is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2C(C=O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is XCZBCIVLBIFYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-13-2-9-17(10-3-13)24(22,23)20-16(12-21)8-11-18(20)14-4-6-15(19)7-5-14/h2-7,9-10,12,16,18H,8,11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 347.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22250534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).