3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine

C17H18FNO3S — CID 68606724

IUPAC3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OC3CCNC3)cc2)c(F)c1
InChIInChI=1S/C17H18FNO3S/c1-23(20,21)15-6-7-16(17(18)10-15)12-2-4-13(5-3-12)22-14-8-9-19-11-14/h2-7,10,14,19H,8-9,11H2,1H3
InChIKeyNDTWNBQBQWSQAT-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.64
Rot. Bonds4

About 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine

3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine (PubChem CID 68606724) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine
PubChem CID68606724
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OC3CCNC3)cc2)c(F)c1
InChIInChI=1S/C17H18FNO3S/c1-23(20,21)15-6-7-16(17(18)10-15)12-2-4-13(5-3-12)22-14-8-9-19-11-14/h2-7,10,14,19H,8-9,11H2,1H3
InChIKeyNDTWNBQBQWSQAT-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine?
The IUPAC name of 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine (CID 68606724) is 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine.
What is the SMILES notation for 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine?
The canonical SMILES for 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine is CS(=O)(=O)c1ccc(-c2ccc(OC3CCNC3)cc2)c(F)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine?
The InChIKey is NDTWNBQBQWSQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-23(20,21)15-6-7-16(17(18)10-15)12-2-4-13(5-3-12)22-14-8-9-19-11-14/h2-7,10,14,19H,8-9,11H2,1H3.
What are the key properties of 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine?
3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine has a molecular weight of 335.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]pyrrolidine is sourced from PubChem (CID 68606724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).