1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid

C8HF15O5S — CID 137353314

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O5S/c9-1(10)2(11)27-6(18,19)4(14,3(12,13)5(15,16)17)28-7(20,21)8(22,23)29(24,25)26/h(H,24,25,26)
InChIKeyRYEXLGANESCIDS-UHFFFAOYSA-N
MW494.13 g/mol
LogP4.58
Rot. Bonds8

About 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid (PubChem CID 137353314) has the molecular formula C8HF15O5S and a molecular weight of 494.13 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid
PubChem CID137353314
Molecular FormulaC8HF15O5S
Molecular Weight494.13 g/mol
Exact Mass493.93
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O5S/c9-1(10)2(11)27-6(18,19)4(14,3(12,13)5(15,16)17)28-7(20,21)8(22,23)29(24,25)26/h(H,24,25,26)
InChIKeyRYEXLGANESCIDS-UHFFFAOYSA-N
XLogP4.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.13
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonic acid
CID 87161896
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyoctane-1-sulfonic acid
CID 163324587
1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid
CID 22568765
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypentane-1-sulfonic acid
CID 101028064
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonamide
CID 102187425
sodium [1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101009227
1,1,2,2-tetrafluoro-2-(1,1,1,2,3,3,4,5,5-nonafluoropent-4-en-2-yloxy)ethanesulfonic acid
CID 141360461
trilithium;hydride;oxido formate;1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate;1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonyl fluoride
CID 158966685
1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate
CID 175973628
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropan-2-yl]oxyethanesulfonic acid
CID 165365763
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid (CID 137353314) is 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid?
The InChIKey is RYEXLGANESCIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O5S/c9-1(10)2(11)27-6(18,19)4(14,3(12,13)5(15,16)17)28-7(20,21)8(22,23)29(24,25)26/h(H,24,25,26).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid has a molecular weight of 494.13 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid is sourced from PubChem (CID 137353314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).