[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H2F19NO4S — CID 150573058

IUPAC[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F19NO4S/c11-2(12,30-6(20,21)8(24,25)34-9(26,27)7(30,22)23)1-33-35(31,32)10(28,29)4(15,16)3(13,14)5(17,18)19/h1H2
InChIKeyIMGCZFGOXDCHED-UHFFFAOYSA-N
MW593.16 g/mol
LogP5.05
Rot. Bonds7

About [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 150573058) has the molecular formula C10H2F19NO4S and a molecular weight of 593.16 g/mol. Its IUPAC name is [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID150573058
Molecular FormulaC10H2F19NO4S
Molecular Weight593.16 g/mol
Exact Mass592.94
IUPAC Name[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F19NO4S/c11-2(12,30-6(20,21)8(24,25)34-9(26,27)7(30,22)23)1-33-35(31,32)10(28,29)4(15,16)3(13,14)5(17,18)19/h1H2
InChIKeyIMGCZFGOXDCHED-UHFFFAOYSA-N
XLogP5.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.16
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoropropyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23505222
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 98463141
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
2,2,3,3,5,5,6,6-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)morpholine
CID 14172428
[2,2,3,3,4,4,5,5-octafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54269299
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 56776505
lithium;fluoro 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate;hydride
CID 173339181
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87639671
bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)gallanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 16688281
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 150573058) is [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IMGCZFGOXDCHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F19NO4S/c11-2(12,30-6(20,21)8(24,25)34-9(26,27)7(30,22)23)1-33-35(31,32)10(28,29)4(15,16)3(13,14)5(17,18)19/h1H2.
What are the key properties of [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 593.16 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 150573058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).