2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid

C6H9F3O4S — CID 61490342

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CCOCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)4-13-1-2-14(12)3-5(10)11/h1-4H2,(H,10,11)
InChIKeyDNZNBJABTZQLHS-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.40
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid

2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid (PubChem CID 61490342) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid
PubChem CID61490342
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CCOCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)4-13-1-2-14(12)3-5(10)11/h1-4H2,(H,10,11)
InChIKeyDNZNBJABTZQLHS-UHFFFAOYSA-N
XLogP0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-butoxyethylsulfinyl)acetic acid
CID 61483654
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]propan-2-amine
CID 81189354
2-[3-(2-methoxyethoxy)propylsulfinyl]acetic acid
CID 103411624
1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
CID 81188472
2,2-difluoro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]propanoic acid
CID 71623084
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid
CID 116617198
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine
CID 81186739
2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490462
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid (CID 61490342) is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid is O=C(O)CS(=O)CCOCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid?
The InChIKey is DNZNBJABTZQLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-6(8,9)4-13-1-2-14(12)3-5(10)11/h1-4H2,(H,10,11).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid?
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid has a molecular weight of 234.19 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid is sourced from PubChem (CID 61490342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).