2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

C8H14F3NO4S — CID 83068400

IUPAC2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-7(2,6(13)14)12-17(15,16)5-3-4-8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyOAADKHPDCNBLAO-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.11
Rot. Bonds6

About 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 83068400) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID83068400
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-7(2,6(13)14)12-17(15,16)5-3-4-8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyOAADKHPDCNBLAO-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 83068400) is 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is CC(C)(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is OAADKHPDCNBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-7(2,6(13)14)12-17(15,16)5-3-4-8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 83068400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).