1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid

C11H12F8O6S — CID 59482609

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F8O6S/c1-6(2)7(20)24-5-3-4-8(12,13)9(14,15)25-10(16,17)11(18,19)26(21,22)23/h1,3-5H2,2H3,(H,21,22,23)
InChIKeyLJTSPYXBSHYKMM-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.20
Rot. Bonds10

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid (PubChem CID 59482609) has the molecular formula C11H12F8O6S and a molecular weight of 424.26 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid
PubChem CID59482609
Molecular FormulaC11H12F8O6S
Molecular Weight424.26 g/mol
Exact Mass424.02
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F8O6S/c1-6(2)7(20)24-5-3-4-8(12,13)9(14,15)25-10(16,17)11(18,19)26(21,22)23/h1,3-5H2,2H3,(H,21,22,23)
InChIKeyLJTSPYXBSHYKMM-UHFFFAOYSA-N
XLogP3.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentyl] sulfite
CID 59524685
1-hydroxy-3-methyl-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 152500122
2-[5-[2,3-bis[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfoethoxy)pentoxy]propoxy]-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616442
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid
CID 89140566
[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-methoxyethoxy)propoxy]propyl] 2-methylprop-2-enoate
CID 161443281
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid (CID 59482609) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid is C=C(C)C(=O)OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid?
The InChIKey is LJTSPYXBSHYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O6S/c1-6(2)7(20)24-5-3-4-8(12,13)9(14,15)25-10(16,17)11(18,19)26(21,22)23/h1,3-5H2,2H3,(H,21,22,23).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid has a molecular weight of 424.26 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentoxy]ethanesulfonic acid is sourced from PubChem (CID 59482609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).