3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid

C7H12F3NO6S2 — CID 79792039

IUPAC3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO6S2/c1-6(5(12)13,7(8,9)10)11-19(16,17)4-3-18(2,14)15/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyGKJRJPHXTVWOGT-UHFFFAOYSA-N
MW327.30 g/mol
LogP-0.64
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid (PubChem CID 79792039) has the molecular formula C7H12F3NO6S2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid
PubChem CID79792039
Molecular FormulaC7H12F3NO6S2
Molecular Weight327.30 g/mol
Exact Mass327.01
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO6S2/c1-6(5(12)13,7(8,9)10)11-19(16,17)4-3-18(2,14)15/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyGKJRJPHXTVWOGT-UHFFFAOYSA-N
XLogP-0.64
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 5-0.64
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-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid (CID 79792039) is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid is CC(NS(=O)(=O)CCS(C)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid?
The InChIKey is GKJRJPHXTVWOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO6S2/c1-6(5(12)13,7(8,9)10)11-19(16,17)4-3-18(2,14)15/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid has a molecular weight of 327.30 g/mol, XLogP of -0.64, 6 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-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid is sourced from PubChem (CID 79792039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).