3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid

C7H10F3NO6S — CID 79793002

IUPAC3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO6S/c1-6(5(13)14,7(8,9)10)11-18(15,16)3-4(12)17-2/h11H,3H2,1-2H3,(H,13,14)
InChIKeyNBIULVHWXXTILH-UHFFFAOYSA-N
MW293.22 g/mol
LogP-0.52
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 79793002) has the molecular formula C7H10F3NO6S and a molecular weight of 293.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID79793002
Molecular FormulaC7H10F3NO6S
Molecular Weight293.22 g/mol
Exact Mass293.02
IUPAC Name3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO6S/c1-6(5(13)14,7(8,9)10)11-18(15,16)3-4(12)17-2/h11H,3H2,1-2H3,(H,13,14)
InChIKeyNBIULVHWXXTILH-UHFFFAOYSA-N
XLogP-0.52
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid (CID 79793002) is 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid is COC(=O)CS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is NBIULVHWXXTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO6S/c1-6(5(13)14,7(8,9)10)11-18(15,16)3-4(12)17-2/h11H,3H2,1-2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 293.22 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79793002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).