ethyl 2-benzylsulfinyl-2,2-difluoroacetate

C11H12F2O3S — CID 164670252

IUPACethyl 2-benzylsulfinyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12F2O3S/c1-2-16-10(14)11(12,13)17(15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRKOVECLPZFOMJV-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-benzylsulfinyl-2,2-difluoroacetate

ethyl 2-benzylsulfinyl-2,2-difluoroacetate (PubChem CID 164670252) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 2-benzylsulfinyl-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-benzylsulfinyl-2,2-difluoroacetate
PubChem CID164670252
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Nameethyl 2-benzylsulfinyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12F2O3S/c1-2-16-10(14)11(12,13)17(15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRKOVECLPZFOMJV-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfinyl-2,2-difluoroacetate?
The IUPAC name of ethyl 2-benzylsulfinyl-2,2-difluoroacetate (CID 164670252) is ethyl 2-benzylsulfinyl-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-benzylsulfinyl-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-benzylsulfinyl-2,2-difluoroacetate is CCOC(=O)C(F)(F)S(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzylsulfinyl-2,2-difluoroacetate?
The InChIKey is RKOVECLPZFOMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-2-16-10(14)11(12,13)17(15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-benzylsulfinyl-2,2-difluoroacetate?
ethyl 2-benzylsulfinyl-2,2-difluoroacetate has a molecular weight of 262.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfinyl-2,2-difluoroacetate is sourced from PubChem (CID 164670252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).