3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid

C9H14F3NO5S — CID 79792997

IUPAC3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)C1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c1-8(7(14)15,9(10,11)12)13-19(16,17)6-2-4-18-5-3-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGZSSGAOYHDLBHS-UHFFFAOYSA-N
MW305.27 g/mol
LogP0.49
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid (PubChem CID 79792997) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid
PubChem CID79792997
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)C1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c1-8(7(14)15,9(10,11)12)13-19(16,17)6-2-4-18-5-3-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGZSSGAOYHDLBHS-UHFFFAOYSA-N
XLogP0.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid (CID 79792997) is 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid is CC(NS(=O)(=O)C1CCOCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid?
The InChIKey is GZSSGAOYHDLBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c1-8(7(14)15,9(10,11)12)13-19(16,17)6-2-4-18-5-3-6/h6,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid has a molecular weight of 305.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 79792997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).