1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid

C12H11F9O7S — CID 121360659

IUPAC1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H11F9O7S/c1-5(2)7(22)27-4-6(28-8(23)10(15,16)29(24,25)26)3-9(13,14)11(17,18)12(19,20)21/h6H,1,3-4H2,2H3,(H,24,25,26)
InChIKeyFGACBFGTMFXUPI-UHFFFAOYSA-N
MW470.26 g/mol
LogP2.72
Rot. Bonds9

About 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 121360659) has the molecular formula C12H11F9O7S and a molecular weight of 470.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID121360659
Molecular FormulaC12H11F9O7S
Molecular Weight470.26 g/mol
Exact Mass470.01
IUPAC Name1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H11F9O7S/c1-5(2)7(22)27-4-6(28-8(23)10(15,16)29(24,25)26)3-9(13,14)11(17,18)12(19,20)21/h6H,1,3-4H2,2H3,(H,24,25,26)
InChIKeyFGACBFGTMFXUPI-UHFFFAOYSA-N
XLogP2.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-difluoro-2-oxo-2-[4,4,5,5,5-pentafluoro-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxyethanesulfonic acid
CID 121360657
1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360636
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid
CID 121360638
[2-(2,2-difluoropropanoyloxy)-5,5,6,6,7,7,7-heptafluoroheptyl] 2-methylprop-2-enoate
CID 121357291
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid (CID 121360659) is 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid is C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is FGACBFGTMFXUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9O7S/c1-5(2)7(22)27-4-6(28-8(23)10(15,16)29(24,25)26)3-9(13,14)11(17,18)12(19,20)21/h6H,1,3-4H2,2H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 470.26 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 121360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).