1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid

C7H2F12O3S — CID 165362882

IUPAC1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C7H2F12O3S/c8-1(3(10)5(13,14)15)2(9)4(11,12)6(16,17)7(18,19)23(20,21)22/h2H,(H,20,21,22)
InChIKeyPOQDCIZTLNSNHW-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.79
Rot. Bonds5

About 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid

1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid (PubChem CID 165362882) has the molecular formula C7H2F12O3S and a molecular weight of 394.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
PubChem CID165362882
Molecular FormulaC7H2F12O3S
Molecular Weight394.13 g/mol
Exact Mass393.95
IUPAC Name1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C7H2F12O3S/c8-1(3(10)5(13,14)15)2(9)4(11,12)6(16,17)7(18,19)23(20,21)22/h2H,(H,20,21,22)
InChIKeyPOQDCIZTLNSNHW-UHFFFAOYSA-N
XLogP3.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.79
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

1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
CID 165364116
(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
CID 168509889
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
1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
CID 155293424
(Z)-1,2,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-ene-1-sulfonic acid
CID 163323974
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
(E)-1,1,2,2,3,3,4,5,6,6,7,7,8,8,8-pentadecafluorooct-4-ene-1-sulfonic acid
CID 139595815
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
CID 122480896
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid (CID 165362882) is 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid?
The InChIKey is POQDCIZTLNSNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F12O3S/c8-1(3(10)5(13,14)15)2(9)4(11,12)6(16,17)7(18,19)23(20,21)22/h2H,(H,20,21,22).
What are the key properties of 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid?
1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid has a molecular weight of 394.13 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid is sourced from PubChem (CID 165362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).