(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid

C8H2F12O3S — CID 168509889

IUPAC(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)/C(F)=C(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C8H2F12O3S/c9-1(3(11)5(13)7(16,17)18)2(10)4(12)6(14,15)8(19,20)24(21,22)23/h4H,(H,21,22,23)/b2-1+,5-3+
InChIKeyLNGRXZMPSVBCIP-NRNIAZNESA-N
MW406.14 g/mol
LogP4.30
Rot. Bonds5

About (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid

(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid (PubChem CID 168509889) has the molecular formula C8H2F12O3S and a molecular weight of 406.14 g/mol. Its IUPAC name is (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid.

Molecular Properties

Compound Name(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
PubChem CID168509889
Molecular FormulaC8H2F12O3S
Molecular Weight406.14 g/mol
Exact Mass405.95
IUPAC Name(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)/C(F)=C(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C8H2F12O3S/c9-1(3(11)5(13)7(16,17)18)2(10)4(12)6(14,15)8(19,20)24(21,22)23/h4H,(H,21,22,23)/b2-1+,5-3+
InChIKeyLNGRXZMPSVBCIP-NRNIAZNESA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
CID 165364116
1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
CID 165362882
1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
CID 155293424
1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
CID 151990025
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 173464040
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
(3Z)-1,1,2,3,4,5,5,5-octafluoropenta-1,3-diene
CID 5462741
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethanesulfonic acid
CID 87285272
(Z)-1,2,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-ene-1-sulfonic acid
CID 163323974
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
2,3,4,4,4-pentafluorobut-2-enoyl fluoride
CID 56616354

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid?
The IUPAC name of (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid (CID 168509889) is (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid.
What is the SMILES notation for (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid?
The canonical SMILES for (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)/C(F)=C(F)/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid?
The InChIKey is LNGRXZMPSVBCIP-NRNIAZNESA-N. The full InChI is InChI=1S/C8H2F12O3S/c9-1(3(11)5(13)7(16,17)18)2(10)4(12)6(14,15)8(19,20)24(21,22)23/h4H,(H,21,22,23)/b2-1+,5-3+.
What are the key properties of (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid?
(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid has a molecular weight of 406.14 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid is sourced from PubChem (CID 168509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).