2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3NO6S — CID 79257737

IUPAC2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO6S/c1-5(7(15)18-2)19(16,17)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyWENXICCCAFHAHU-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.17
Rot. Bonds6

About 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257737) has the molecular formula C8H12F3NO6S and a molecular weight of 307.25 g/mol. Its IUPAC name is 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257737
Molecular FormulaC8H12F3NO6S
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO6S/c1-5(7(15)18-2)19(16,17)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyWENXICCCAFHAHU-UHFFFAOYSA-N
XLogP-0.17
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257737) is 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is COC(=O)C(C)S(=O)(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WENXICCCAFHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S/c1-5(7(15)18-2)19(16,17)12(3-6(13)14)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.25 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).