1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C5H11F3N2O4S — CID 141499975

IUPAC1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)C(N)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H10N2O2S.C2HF3O2/c1-8(6,7)3(5)2-4;3-2(4,5)1(6)7/h3H,2,4-5H2,1H3;(H,6,7)
InChIKeyHMDCEDSYUHLLSX-UHFFFAOYSA-N
MW252.21 g/mol
LogP-1.09
Rot. Bonds2

About 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid

1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 141499975) has the molecular formula C5H11F3N2O4S and a molecular weight of 252.21 g/mol. Its IUPAC name is 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID141499975
Molecular FormulaC5H11F3N2O4S
Molecular Weight252.21 g/mol
Exact Mass252.04
IUPAC Name1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)C(N)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C3H10N2O2S.C2HF3O2/c1-8(6,7)3(5)2-4;3-2(4,5)1(6)7/h3H,2,4-5H2,1H3;(H,6,7)
InChIKeyHMDCEDSYUHLLSX-UHFFFAOYSA-N
XLogP-1.09
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 141499975) is 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CS(=O)(=O)C(N)CN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is HMDCEDSYUHLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2O2S.C2HF3O2/c1-8(6,7)3(5)2-4;3-2(4,5)1(6)7/h3H,2,4-5H2,1H3;(H,6,7).
What are the key properties of 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 252.21 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 141499975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).