1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid

C14H12F14O7S — CID 54539072

IUPAC1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O7S/c15-9(16,11(19,20)13(23,24)25)1-3-34-7(29)5-6(36(31,32)33)8(30)35-4-2-10(17,18)12(21,22)14(26,27)28/h6H,1-5H2,(H,31,32,33)
InChIKeyZBVUORCMLITFRC-UHFFFAOYSA-N
MW590.28 g/mol
LogP4.17
Rot. Bonds12

About 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 54539072) has the molecular formula C14H12F14O7S and a molecular weight of 590.28 g/mol. Its IUPAC name is 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID54539072
Molecular FormulaC14H12F14O7S
Molecular Weight590.28 g/mol
Exact Mass590.01
IUPAC Name1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O7S/c15-9(16,11(19,20)13(23,24)25)1-3-34-7(29)5-6(36(31,32)33)8(30)35-4-2-10(17,18)12(21,22)14(26,27)28/h6H,1-5H2,(H,31,32,33)
InChIKeyZBVUORCMLITFRC-UHFFFAOYSA-N
XLogP4.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octoxy]-1,4-dioxobutane-2-sulfonic acid
CID 101426369
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
CID 101241194
sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
CID 101434204
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
CID 132606274
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
CID 172702360
CID 172702360
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173139828
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid (CID 54539072) is 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid is O=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is ZBVUORCMLITFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F14O7S/c15-9(16,11(19,20)13(23,24)25)1-3-34-7(29)5-6(36(31,32)33)8(30)35-4-2-10(17,18)12(21,22)14(26,27)28/h6H,1-5H2,(H,31,32,33).
What are the key properties of 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 590.28 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 54539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).