2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid

C13H8F18N2O5S — CID 130273469

IUPAC2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H8F18N2O5S/c1-32(2-3-39(35,36)37)4(34)5(14,8(17,18)19)11(26,27)33-12(28,29)6(15,9(20,21)22)38-7(16,10(23,24)25)13(33,30)31/h2-3H2,1H3,(H,35,36,37)
InChIKeyYBQWUNJDDGJDKD-UHFFFAOYSA-N
MW646.25 g/mol
LogP4.17
Rot. Bonds6

About 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid

2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid (PubChem CID 130273469) has the molecular formula C13H8F18N2O5S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid
PubChem CID130273469
Molecular FormulaC13H8F18N2O5S
Molecular Weight646.25 g/mol
Exact Mass645.99
IUPAC Name2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H8F18N2O5S/c1-32(2-3-39(35,36)37)4(34)5(14,8(17,18)19)11(26,27)33-12(28,29)6(15,9(20,21)22)38-7(16,10(23,24)25)13(33,30)31/h2-3H2,1H3,(H,35,36,37)
InChIKeyYBQWUNJDDGJDKD-UHFFFAOYSA-N
XLogP4.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid (CID 130273469) is 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)C1(F)F.
What is the InChIKey of 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid?
The InChIKey is YBQWUNJDDGJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18N2O5S/c1-32(2-3-39(35,36)37)4(34)5(14,8(17,18)19)11(26,27)33-12(28,29)6(15,9(20,21)22)38-7(16,10(23,24)25)13(33,30)31/h2-3H2,1H3,(H,35,36,37).
What are the key properties of 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid?
2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 646.25 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 130273469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).