ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide

C12H14F13NO4S — CID 175929346

IUPACethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
SMILESCCOC(=O)CC.CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F13NO2S.C5H10O2/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18;1-3-5(6)7-4-2/h21H,1H3;3-4H2,1-2H3
InChIKeyYBIHBMYEOQGENT-UHFFFAOYSA-N
MW515.29 g/mol
LogP4.19
Rot. Bonds8

About ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide

ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide (PubChem CID 175929346) has the molecular formula C12H14F13NO4S and a molecular weight of 515.29 g/mol. Its IUPAC name is ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide.

Molecular Properties

Compound Nameethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
PubChem CID175929346
Molecular FormulaC12H14F13NO4S
Molecular Weight515.29 g/mol
Exact Mass515.04
IUPAC Nameethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide
SMILESCCOC(=O)CC.CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F13NO2S.C5H10O2/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18;1-3-5(6)7-4-2/h21H,1H3;3-4H2,1-2H3
InChIKeyYBIHBMYEOQGENT-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide?
The IUPAC name of ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide (CID 175929346) is ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide.
What is the SMILES notation for ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide?
The canonical SMILES for ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide is CCOC(=O)CC.CNS(=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 propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide?
The InChIKey is YBIHBMYEOQGENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F13NO2S.C5H10O2/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18;1-3-5(6)7-4-2/h21H,1H3;3-4H2,1-2H3.
What are the key properties of ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide?
ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide has a molecular weight of 515.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propanoate;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methylhexane-1-sulfonamide is sourced from PubChem (CID 175929346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).