ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate

C13H23F2NO5S — CID 136574397

IUPACethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C13H23F2NO5S/c1-3-21-11(17)4-7-16-22(18,19)10-13(12(2,14)15)5-8-20-9-6-13/h16H,3-10H2,1-2H3
InChIKeyJPFHLUKNHXPVNU-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.31
Rot. Bonds8

About ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate

ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate (PubChem CID 136574397) has the molecular formula C13H23F2NO5S and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate
PubChem CID136574397
Molecular FormulaC13H23F2NO5S
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Nameethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C13H23F2NO5S/c1-3-21-11(17)4-7-16-22(18,19)10-13(12(2,14)15)5-8-20-9-6-13/h16H,3-10H2,1-2H3
InChIKeyJPFHLUKNHXPVNU-UHFFFAOYSA-N
XLogP1.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate (CID 136574397) is ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)CC1(C(C)(F)F)CCOCC1.
What is the InChIKey of ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate?
The InChIKey is JPFHLUKNHXPVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO5S/c1-3-21-11(17)4-7-16-22(18,19)10-13(12(2,14)15)5-8-20-9-6-13/h16H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate?
ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate has a molecular weight of 343.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate is sourced from PubChem (CID 136574397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).