5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

C12H16FNO3S — CID 24819024

IUPAC5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO3S/c13-12-4-1-3-11(9-12)10-14-5-2-6-17-7-8-18(14,15)16/h1,3-4,9H,2,5-8,10H2
InChIKeyATKFGXRCJAZHGD-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.38
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24819024) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24819024
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO3S/c13-12-4-1-3-11(9-12)10-14-5-2-6-17-7-8-18(14,15)16/h1,3-4,9H,2,5-8,10H2
InChIKeyATKFGXRCJAZHGD-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 24819024) is 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is ATKFGXRCJAZHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-12-4-1-3-11(9-12)10-14-5-2-6-17-7-8-18(14,15)16/h1,3-4,9H,2,5-8,10H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 273.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24819024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).