ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate

C11H10F13NO4S — CID 175475536

IUPACethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO4S/c1-2-29-5(26)3-4-25-30(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,2-4H2,1H3
InChIKeyCZXCAAKXEBMFAC-UHFFFAOYSA-N
MW499.25 g/mol
LogP3.56
Rot. Bonds10

About ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate

ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate (PubChem CID 175475536) has the molecular formula C11H10F13NO4S and a molecular weight of 499.25 g/mol. Its IUPAC name is ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate
PubChem CID175475536
Molecular FormulaC11H10F13NO4S
Molecular Weight499.25 g/mol
Exact Mass499.01
IUPAC Nameethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO4S/c1-2-29-5(26)3-4-25-30(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,2-4H2,1H3
InChIKeyCZXCAAKXEBMFAC-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetate
CID 85964235
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl acetate
CID 129294900
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl acetate
CID 129294908
[2,2-Dimethyl-3-(trifluoromethylsulfonylamino)propyl] 2-fluoropropanoate
CID 163599535
Ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
CID 175368877
ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
CID 175929346
ethyl acetate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
CID 176228103
ethyl acetate;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 176228104
Ethyl 3-(difluoromethylsulfonylamino)propanoate
CID 61958879
Ethyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61961022
Ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83057938
Methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate?
The IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate (CID 175475536) is ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate.
What is the SMILES notation for ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate?
The canonical SMILES for ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate is CCOC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate?
The InChIKey is CZXCAAKXEBMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F13NO4S/c1-2-29-5(26)3-4-25-30(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,2-4H2,1H3.
What are the key properties of ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate?
ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate has a molecular weight of 499.25 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propanoate is sourced from PubChem (CID 175475536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).