2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid

C5H10F3NO4S — CID 86700926

IUPAC2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H9NO2S.C2HF3O2/c1-7(5,6)3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7)
InChIKeyPBUPXAXWQHXKPQ-UHFFFAOYSA-N
MW237.20 g/mol
LogP-0.38
Rot. Bonds2

About 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid

2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 86700926) has the molecular formula C5H10F3NO4S and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid
PubChem CID86700926
Molecular FormulaC5H10F3NO4S
Molecular Weight237.20 g/mol
Exact Mass237.03
IUPAC Name2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H9NO2S.C2HF3O2/c1-7(5,6)3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7)
InChIKeyPBUPXAXWQHXKPQ-UHFFFAOYSA-N
XLogP-0.38
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dioxothietan-3-amine;2,2,2-trifluoroacetic acid
CID 67382587
3-Methylsulfonylazetidine;2,2,2-trifluoroacetic acid
CID 68944996
2-(Methylsulfonyl)propane-1,3-diamine bis(trifluoroacetate)
CID 86618939
2-Methylsulfanylethanamine;2,2,2-trifluoroacetic acid
CID 87855469
Methyl 2-(2,2-difluoroethylsulfamoyl)acetate
CID 141238521
1-Methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 141499975
N-ethylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155167842
2-Sulfoethylazanium;2,2,2-trifluoroacetate
CID 156904606
N-methylethanesulfonamide;2,2,2-trifluoroacetic acid
CID 175428708
(1,1-Dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid
CID 175693910
2-(2,2,2-Trifluoroethylsulfamoyl)acetic acid
CID 28774232
2-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 61454225

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid (CID 86700926) is 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid is CS(=O)(=O)CCN.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is PBUPXAXWQHXKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S.C2HF3O2/c1-7(5,6)3-2-4;3-2(4,5)1(6)7/h2-4H2,1H3;(H,6,7).
What are the key properties of 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid?
2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 237.20 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86700926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).