3-ethylsulfonyl-3-fluoro-1-methoxybutane

C7H15FO3S — CID 161159165

IUPAC3-ethylsulfonyl-3-fluoro-1-methoxybutane
SMILESCCS(=O)(=O)C(C)(F)CCOC
InChIInChI=1S/C7H15FO3S/c1-4-12(9,10)7(2,8)5-6-11-3/h4-6H2,1-3H3
InChIKeyNWERXLUAASTJNW-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.14
Rot. Bonds5

About 3-ethylsulfonyl-3-fluoro-1-methoxybutane

3-ethylsulfonyl-3-fluoro-1-methoxybutane (PubChem CID 161159165) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-ethylsulfonyl-3-fluoro-1-methoxybutane.

Molecular Properties

Compound Name3-ethylsulfonyl-3-fluoro-1-methoxybutane
PubChem CID161159165
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name3-ethylsulfonyl-3-fluoro-1-methoxybutane
SMILESCCS(=O)(=O)C(C)(F)CCOC
InChIInChI=1S/C7H15FO3S/c1-4-12(9,10)7(2,8)5-6-11-3/h4-6H2,1-3H3
InChIKeyNWERXLUAASTJNW-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-ethylsulfonyl-3-fluoro-1-methoxybutane 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 3-ethylsulfonyl-3-fluoro-1-methoxybutane?
The IUPAC name of 3-ethylsulfonyl-3-fluoro-1-methoxybutane (CID 161159165) is 3-ethylsulfonyl-3-fluoro-1-methoxybutane.
What is the SMILES notation for 3-ethylsulfonyl-3-fluoro-1-methoxybutane?
The canonical SMILES for 3-ethylsulfonyl-3-fluoro-1-methoxybutane is CCS(=O)(=O)C(C)(F)CCOC.
What is the InChIKey of 3-ethylsulfonyl-3-fluoro-1-methoxybutane?
The InChIKey is NWERXLUAASTJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-4-12(9,10)7(2,8)5-6-11-3/h4-6H2,1-3H3.
What are the key properties of 3-ethylsulfonyl-3-fluoro-1-methoxybutane?
3-ethylsulfonyl-3-fluoro-1-methoxybutane has a molecular weight of 198.26 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-3-fluoro-1-methoxybutane is sourced from PubChem (CID 161159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).