ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate

C9H16F3NO4S — CID 83059285

IUPACethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-17-8(14)7(2)13-18(15,16)6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyAMOLMTBKSRRJHI-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.20
Rot. Bonds7

About ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate

ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate (PubChem CID 83059285) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
PubChem CID83059285
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Nameethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-17-8(14)7(2)13-18(15,16)6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyAMOLMTBKSRRJHI-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate (CID 83059285) is ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate is CCOC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The InChIKey is AMOLMTBKSRRJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-17-8(14)7(2)13-18(15,16)6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate has a molecular weight of 291.29 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate is sourced from PubChem (CID 83059285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).