1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine

C12H16FNO4S2 — CID 71805538

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO4S2/c1-19(15,16)12-6-7-14(8-12)20(17,18)9-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyFASMELSREJVDIW-UHFFFAOYSA-N
MW321.39 g/mol
LogP0.77
Rot. Bonds4

About 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine

1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine (PubChem CID 71805538) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
PubChem CID71805538
Molecular FormulaC12H16FNO4S2
Molecular Weight321.39 g/mol
Exact Mass321.05
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO4S2/c1-19(15,16)12-6-7-14(8-12)20(17,18)9-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyFASMELSREJVDIW-UHFFFAOYSA-N
XLogP0.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine (CID 71805538) is 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine is CS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The InChIKey is FASMELSREJVDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-19(15,16)12-6-7-14(8-12)20(17,18)9-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine has a molecular weight of 321.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 71805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).