methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

C12H12FNO4S — CID 122456120

IUPACmethyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4S/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10/h2-7,11H,8H2,1H3
InChIKeySROOQQNCHJUHHL-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.93
Rot. Bonds3

About methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 122456120) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
PubChem CID122456120
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Namemethyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4S/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10/h2-7,11H,8H2,1H3
InChIKeySROOQQNCHJUHHL-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 154409043
1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
CID 166258709
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
(2R)-1-(4-acetamidophenyl)sulfonyl-N-cyclohexyl-2,5-dihydropyrrole-2-carboxamide
CID 16672296
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
CID 90796084
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 177440601
(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 86759129

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (CID 122456120) is methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is COC(=O)C1C=CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is SROOQQNCHJUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10/h2-7,11H,8H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 122456120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).