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

C6H7F3N2O4S — CID 79792276

IUPAC2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)CC#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3N2O4S/c1-5(4(12)13,6(7,8)9)11-16(14,15)3-2-10/h11H,3H2,1H3,(H,12,13)
InChIKeyWJTDIKISYVLNJU-UHFFFAOYSA-N
MW260.19 g/mol
LogP-0.17
Rot. Bonds4

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

2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792276) has the molecular formula C6H7F3N2O4S and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792276
Molecular FormulaC6H7F3N2O4S
Molecular Weight260.19 g/mol
Exact Mass260.01
IUPAC Name2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)CC#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3N2O4S/c1-5(4(12)13,6(7,8)9)11-16(14,15)3-2-10/h11H,3H2,1H3,(H,12,13)
InChIKeyWJTDIKISYVLNJU-UHFFFAOYSA-N
XLogP-0.17
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792276) is 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)CC#N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is WJTDIKISYVLNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O4S/c1-5(4(12)13,6(7,8)9)11-16(14,15)3-2-10/h11H,3H2,1H3,(H,12,13).
What are the key properties of 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 260.19 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).