ethyl 4-(benzenesulfinyl)-4-fluorobutanoate

C12H15FO3S — CID 14708149

IUPACethyl 4-(benzenesulfinyl)-4-fluorobutanoate
SMILESCCOC(=O)CCC(F)S(=O)c1ccccc1
InChIInChI=1S/C12H15FO3S/c1-2-16-12(14)9-8-11(13)17(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyKBLBBJMVHVQILX-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-(benzenesulfinyl)-4-fluorobutanoate

ethyl 4-(benzenesulfinyl)-4-fluorobutanoate (PubChem CID 14708149) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 4-(benzenesulfinyl)-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfinyl)-4-fluorobutanoate
PubChem CID14708149
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Nameethyl 4-(benzenesulfinyl)-4-fluorobutanoate
SMILESCCOC(=O)CCC(F)S(=O)c1ccccc1
InChIInChI=1S/C12H15FO3S/c1-2-16-12(14)9-8-11(13)17(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyKBLBBJMVHVQILX-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(benzenesulfinyl)-4-fluorobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfinyl)-4-fluorobutanoate?
The IUPAC name of ethyl 4-(benzenesulfinyl)-4-fluorobutanoate (CID 14708149) is ethyl 4-(benzenesulfinyl)-4-fluorobutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfinyl)-4-fluorobutanoate?
The canonical SMILES for ethyl 4-(benzenesulfinyl)-4-fluorobutanoate is CCOC(=O)CCC(F)S(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfinyl)-4-fluorobutanoate?
The InChIKey is KBLBBJMVHVQILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-16-12(14)9-8-11(13)17(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 4-(benzenesulfinyl)-4-fluorobutanoate?
ethyl 4-(benzenesulfinyl)-4-fluorobutanoate has a molecular weight of 258.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfinyl)-4-fluorobutanoate is sourced from PubChem (CID 14708149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).