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

C6H10F3NO4S — CID 79792582

IUPAC2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-3-15(13,14)10-5(2,4(11)12)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyQUEDKXDDARWDDS-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.33
Rot. Bonds4

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

2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792582) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792582
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-3-15(13,14)10-5(2,4(11)12)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyQUEDKXDDARWDDS-UHFFFAOYSA-N
XLogP0.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792582) is 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QUEDKXDDARWDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-3-15(13,14)10-5(2,4(11)12)6(7,8)9/h10H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).