1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

C11H10FNO3S — CID 138546884

IUPAC1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESO=CC1=CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C11H10FNO3S/c12-10-1-3-11(4-2-10)17(15,16)13-6-5-9(7-13)8-14/h1-5,8H,6-7H2
InChIKeyCPNIUUNIRCRBNC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.96
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (PubChem CID 138546884) has the molecular formula C11H10FNO3S and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
PubChem CID138546884
Molecular FormulaC11H10FNO3S
Molecular Weight255.27 g/mol
Exact Mass255.04
IUPAC Name1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESO=CC1=CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C11H10FNO3S/c12-10-1-3-11(4-2-10)17(15,16)13-6-5-9(7-13)8-14/h1-5,8H,6-7H2
InChIKeyCPNIUUNIRCRBNC-UHFFFAOYSA-N
XLogP0.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
1-(4-fluorophenyl)sulfonylpiperazin-4-ium
CID 2063341
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
CID 1168486
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3643766
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (CID 138546884) is 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is O=CC1=CCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The InChIKey is CPNIUUNIRCRBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3S/c12-10-1-3-11(4-2-10)17(15,16)13-6-5-9(7-13)8-14/h1-5,8H,6-7H2.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde has a molecular weight of 255.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is sourced from PubChem (CID 138546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).