1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

C12H16FNO4S2 — CID 71805537

IUPAC1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C12H16FNO4S2/c1-9-7-10(3-4-12(9)13)20(17,18)14-6-5-11(8-14)19(2,15)16/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyFOUOGOIRHUEFPZ-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.94
Rot. Bonds3

About 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 71805537) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID71805537
Molecular FormulaC12H16FNO4S2
Molecular Weight321.40 g/mol
Exact Mass321.05
IUPAC Name1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C12H16FNO4S2/c1-9-7-10(3-4-12(9)13)20(17,18)14-6-5-11(8-14)19(2,15)16/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyFOUOGOIRHUEFPZ-UHFFFAOYSA-N
XLogP0.94
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (CID 71805537) is 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is Cc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is FOUOGOIRHUEFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-9-7-10(3-4-12(9)13)20(17,18)14-6-5-11(8-14)19(2,15)16/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 321.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 71805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).