1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid

C13H14FNO4S — CID 166258711

IUPAC1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CC=CC2C(=O)O)c(F)c1
InChIInChI=1S/C13H14FNO4S/c1-9-4-5-10(11(14)7-9)8-20(18,19)15-6-2-3-12(15)13(16)17/h2-5,7,12H,6,8H2,1H3,(H,16,17)
InChIKeyCFIAJFAFWQGGGU-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.29
Rot. Bonds4

About 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid

1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 166258711) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID166258711
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CC=CC2C(=O)O)c(F)c1
InChIInChI=1S/C13H14FNO4S/c1-9-4-5-10(11(14)7-9)8-20(18,19)15-6-2-3-12(15)13(16)17/h2-5,7,12H,6,8H2,1H3,(H,16,17)
InChIKeyCFIAJFAFWQGGGU-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 166258711) is 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid is Cc1ccc(CS(=O)(=O)N2CC=CC2C(=O)O)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is CFIAJFAFWQGGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-9-4-5-10(11(14)7-9)8-20(18,19)15-6-2-3-12(15)13(16)17/h2-5,7,12H,6,8H2,1H3,(H,16,17).
What are the key properties of 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid?
1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methylphenyl)methylsulfonyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 166258711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).