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

C22H12F30O7S — CID 101426369

IUPAC1,4-bis[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octoxy]-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H12F30O7S/c23-9(24,13(29,30)17(37,38)15(33,34)11(27,19(41,42)43)20(44,45)46)1-3-58-7(53)5-6(60(55,56)57)8(54)59-4-2-10(25,26)14(31,32)18(39,40)16(35,36)12(28,21(47,48)49)22(50,51)52/h6H,1-5H2,(H,55,56,57)
InChIKeyPYWMCUKKOHNNSH-UHFFFAOYSA-N
MW990.34 g/mol
LogP9.25
Rot. Bonds18

About 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

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 (PubChem CID 101426369) has the molecular formula C22H12F30O7S and a molecular weight of 990.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-bis[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octoxy]-1,4-dioxobutane-2-sulfonic acid
PubChem CID101426369
Molecular FormulaC22H12F30O7S
Molecular Weight990.34 g/mol
Exact Mass989.98
IUPAC Name1,4-bis[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octoxy]-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H12F30O7S/c23-9(24,13(29,30)17(37,38)15(33,34)11(27,19(41,42)43)20(44,45)46)1-3-58-7(53)5-6(60(55,56)57)8(54)59-4-2-10(25,26)14(31,32)18(39,40)16(35,36)12(28,21(47,48)49)22(50,51)52/h6H,1-5H2,(H,55,56,57)
InChIKeyPYWMCUKKOHNNSH-UHFFFAOYSA-N
XLogP9.25
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.34
LogP ≤ 59.25
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PYWMCUKKOHNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F30O7S/c23-9(24,13(29,30)17(37,38)15(33,34)11(27,19(41,42)43)20(44,45)46)1-3-58-7(53)5-6(60(55,56)57)8(54)59-4-2-10(25,26)14(31,32)18(39,40)16(35,36)12(28,21(47,48)49)22(50,51)52/h6H,1-5H2,(H,55,56,57).
What are the key properties of 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?
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 has a molecular weight of 990.34 g/mol, XLogP of 9.25, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octoxy]-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 101426369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).