1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine

C17H18FNO2S — CID 50747115

IUPAC1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C17H18FNO2S/c18-16-9-4-8-15(12-16)17-10-5-11-19(17)22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2
InChIKeyFHGJKROQOLHARF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.49
Rot. Bonds4

About 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine

1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine (PubChem CID 50747115) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine
PubChem CID50747115
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C17H18FNO2S/c18-16-9-4-8-15(12-16)17-10-5-11-19(17)22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2
InChIKeyFHGJKROQOLHARF-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine?
The IUPAC name of 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine (CID 50747115) is 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine.
What is the SMILES notation for 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine?
The canonical SMILES for 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine is O=S(=O)(Cc1ccccc1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine?
The InChIKey is FHGJKROQOLHARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c18-16-9-4-8-15(12-16)17-10-5-11-19(17)22(20,21)13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2.
What are the key properties of 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine?
1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine has a molecular weight of 319.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(3-fluorophenyl)pyrrolidine is sourced from PubChem (CID 50747115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).