1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine

C12H16FNO4S — CID 103532798

IUPAC1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
SMILESCOC1CN(S(=O)(=O)c2ccc(F)cc2)CC1OC
InChIInChI=1S/C12H16FNO4S/c1-17-11-7-14(8-12(11)18-2)19(15,16)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8H2,1-2H3
InChIKeyPZDCRZIHMHGKBY-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.86
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine

1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine (PubChem CID 103532798) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
PubChem CID103532798
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
SMILESCOC1CN(S(=O)(=O)c2ccc(F)cc2)CC1OC
InChIInChI=1S/C12H16FNO4S/c1-17-11-7-14(8-12(11)18-2)19(15,16)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8H2,1-2H3
InChIKeyPZDCRZIHMHGKBY-UHFFFAOYSA-N
XLogP0.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine (CID 103532798) is 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine is COC1CN(S(=O)(=O)c2ccc(F)cc2)CC1OC.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The InChIKey is PZDCRZIHMHGKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-17-11-7-14(8-12(11)18-2)19(15,16)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine has a molecular weight of 289.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 103532798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).