ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate

C8H14F2O3S — CID 99982901

IUPACethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[S@](=O)C(C)(C)C
InChIInChI=1S/C8H14F2O3S/c1-5-13-6(11)8(9,10)14(12)7(2,3)4/h5H2,1-4H3/t14-/m1/s1
InChIKeyKEFZNKGVCMJKGU-CQSZACIVSA-N
MW228.26 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate

ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate (PubChem CID 99982901) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
PubChem CID99982901
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[S@](=O)C(C)(C)C
InChIInChI=1S/C8H14F2O3S/c1-5-13-6(11)8(9,10)14(12)7(2,3)4/h5H2,1-4H3/t14-/m1/s1
InChIKeyKEFZNKGVCMJKGU-CQSZACIVSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate (CID 99982901) is ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[S@](=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate?
The InChIKey is KEFZNKGVCMJKGU-CQSZACIVSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-5-13-6(11)8(9,10)14(12)7(2,3)4/h5H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate?
ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate has a molecular weight of 228.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate is sourced from PubChem (CID 99982901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).