(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid

C8H4F12O3S — CID 165364863

IUPAC(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F12O3S/c9-3(1-2-24(21,22)23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,2H2,(H,21,22,23)/b3-1-
InChIKeyIJCUQFKFGMUYCA-IWQZZHSRSA-N
MW408.16 g/mol
LogP3.83
Rot. Bonds6

About (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid

(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid (PubChem CID 165364863) has the molecular formula C8H4F12O3S and a molecular weight of 408.16 g/mol. Its IUPAC name is (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid
PubChem CID165364863
Molecular FormulaC8H4F12O3S
Molecular Weight408.16 g/mol
Exact Mass407.97
IUPAC Name(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F12O3S/c9-3(1-2-24(21,22)23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,2H2,(H,21,22,23)/b3-1-
InChIKeyIJCUQFKFGMUYCA-IWQZZHSRSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-en-1-ol
CID 102450031
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1-oxodecane-1-sulfonic acid
CID 175390619
(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
CID 162420438
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;sulfurofluoridic acid
CID 175690078
3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
CID 91118314
(2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid
CID 163324709
1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
CID 175056304

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid?
The IUPAC name of (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid (CID 165364863) is (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid?
The canonical SMILES for (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid is O=S(=O)(O)C/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid?
The InChIKey is IJCUQFKFGMUYCA-IWQZZHSRSA-N. The full InChI is InChI=1S/C8H4F12O3S/c9-3(1-2-24(21,22)23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,2H2,(H,21,22,23)/b3-1-.
What are the key properties of (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid?
(Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid has a molecular weight of 408.16 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-ene-1-sulfonic acid is sourced from PubChem (CID 165364863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).