2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid

C6H8F3NO4S — CID 61492575

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)3-10-4(11)1-15(14)2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyMCWCQRYEHPBEBW-UHFFFAOYSA-N
MW247.19 g/mol
LogP-0.50
Rot. Bonds5

About 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid (PubChem CID 61492575) has the molecular formula C6H8F3NO4S and a molecular weight of 247.19 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid
PubChem CID61492575
Molecular FormulaC6H8F3NO4S
Molecular Weight247.19 g/mol
Exact Mass247.01
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO4S/c7-6(8,9)3-10-4(11)1-15(14)2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyMCWCQRYEHPBEBW-UHFFFAOYSA-N
XLogP-0.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid (CID 61492575) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid is O=C(O)CS(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid?
The InChIKey is MCWCQRYEHPBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO4S/c7-6(8,9)3-10-4(11)1-15(14)2-5(12)13/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid has a molecular weight of 247.19 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylacetic acid is sourced from PubChem (CID 61492575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).