2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid

C7H9F6NO6S — CID 87783254

IUPAC2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S.C2HF3O2/c1-2-3(4(10)11)9-14(12,13)5(6,7)8;3-2(4,5)1(6)7/h3,9H,2H2,1H3,(H,10,11);(H,6,7)
InChIKeyYXKSGOUWKNDVEC-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.92
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid

2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 87783254) has the molecular formula C7H9F6NO6S and a molecular weight of 349.21 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID87783254
Molecular FormulaC7H9F6NO6S
Molecular Weight349.21 g/mol
Exact Mass349.01
IUPAC Name2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S.C2HF3O2/c1-2-3(4(10)11)9-14(12,13)5(6,7)8;3-2(4,5)1(6)7/h3,9H,2H2,1H3,(H,10,11);(H,6,7)
InChIKeyYXKSGOUWKNDVEC-UHFFFAOYSA-N
XLogP0.92
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-Methyl 2-(trifluoromethylsulfonamido)butanoate
CID 72183462
(S)-Methyl 2-(trifluoromethylsulfonamido)butanoate
CID 72183469
2-(Perfluorobutylsulfonamido)propanoic Acid
CID 10642942
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
2-(Trifluoromethylsulfonylamino)propanoic acid
CID 43361292
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-(trifluoromethanesulfonamido)propanoic acid
CID 61131271
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 61144809
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
CID 87148153
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid (CID 87783254) is 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid is CCC(NS(=O)(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is YXKSGOUWKNDVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S.C2HF3O2/c1-2-3(4(10)11)9-14(12,13)5(6,7)8;3-2(4,5)1(6)7/h3,9H,2H2,1H3,(H,10,11);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid?
2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 349.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 87783254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).