1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid

C14H18F8O7S — CID 58491393

IUPAC1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H18F8O7S/c1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h8,10H,1,5-6H2,2-4H3,(H,24,25,26)
InChIKeyJOELTKHKABGWIN-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.61
Rot. Bonds10

About 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid (PubChem CID 58491393) has the molecular formula C14H18F8O7S and a molecular weight of 482.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
PubChem CID58491393
Molecular FormulaC14H18F8O7S
Molecular Weight482.34 g/mol
Exact Mass482.06
IUPAC Name1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H18F8O7S/c1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h8,10H,1,5-6H2,2-4H3,(H,24,25,26)
InChIKeyJOELTKHKABGWIN-UHFFFAOYSA-N
XLogP3.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid with MolForge

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Related Compounds

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222770
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
CID 158857444
1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate
CID 87530538
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
CID 118463316
1-(fluoromethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
CID 121329840
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
CID 160696452
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid (CID 58491393) is 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid is C=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid?
The InChIKey is JOELTKHKABGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O7S/c1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h8,10H,1,5-6H2,2-4H3,(H,24,25,26).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid has a molecular weight of 482.34 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58491393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).