2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C8H14F3NO4S — CID 79788947

IUPAC2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-17(15,16)5-4-12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyRVBXWSMMCGJQMI-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.42
Rot. Bonds6

About 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788947) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788947
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-17(15,16)5-4-12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyRVBXWSMMCGJQMI-UHFFFAOYSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788947) is 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCS(=O)(=O)CCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RVBXWSMMCGJQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-3-17(15,16)5-4-12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).