(4-fluorothiolan-3-yl) benzoate

C11H11FO2S — CID 153407866

IUPAC(4-fluorothiolan-3-yl) benzoate
SMILESO=C(OC1CSCC1F)c1ccccc1
InChIInChI=1S/C11H11FO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeySZLAHNMGPBJMMY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.30
Rot. Bonds2

About (4-fluorothiolan-3-yl) benzoate

(4-fluorothiolan-3-yl) benzoate (PubChem CID 153407866) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is (4-fluorothiolan-3-yl) benzoate.

Molecular Properties

Compound Name(4-fluorothiolan-3-yl) benzoate
PubChem CID153407866
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name(4-fluorothiolan-3-yl) benzoate
SMILESO=C(OC1CSCC1F)c1ccccc1
InChIInChI=1S/C11H11FO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeySZLAHNMGPBJMMY-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorothiolan-3-yl) benzoate?
The IUPAC name of (4-fluorothiolan-3-yl) benzoate (CID 153407866) is (4-fluorothiolan-3-yl) benzoate.
What is the SMILES notation for (4-fluorothiolan-3-yl) benzoate?
The canonical SMILES for (4-fluorothiolan-3-yl) benzoate is O=C(OC1CSCC1F)c1ccccc1.
What is the InChIKey of (4-fluorothiolan-3-yl) benzoate?
The InChIKey is SZLAHNMGPBJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of (4-fluorothiolan-3-yl) benzoate?
(4-fluorothiolan-3-yl) benzoate has a molecular weight of 226.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorothiolan-3-yl) benzoate is sourced from PubChem (CID 153407866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).