1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid

C6HF11O3S — CID 155293424

IUPAC1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C6HF11O3S/c7-1(2(8)4(11,12)13)3(9,10)5(14,15)6(16,17)21(18,19)20/h(H,18,19,20)
InChIKeyZTMWZBVGFKTUKA-UHFFFAOYSA-N
MW362.12 g/mol
LogP3.45
Rot. Bonds4

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

1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid (PubChem CID 155293424) has the molecular formula C6HF11O3S and a molecular weight of 362.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
PubChem CID155293424
Molecular FormulaC6HF11O3S
Molecular Weight362.12 g/mol
Exact Mass361.95
IUPAC Name1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C6HF11O3S/c7-1(2(8)4(11,12)13)3(9,10)5(14,15)6(16,17)21(18,19)20/h(H,18,19,20)
InChIKeyZTMWZBVGFKTUKA-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 53.45
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'}

Analyze 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,1,2,2,3,3,4,5,6,6,7,7,8,8,8-pentadecafluorooct-4-ene-1-sulfonic acid
CID 139595815
1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
CID 165362882
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
CID 163324060
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-en-1-amine
CID 173458712
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727
(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
CID 162420438
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
CID 87387700
1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
CID 165364116
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-pentacosafluorotridec-11-en-1-ol
CID 155293270

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid (CID 155293424) is 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid?
The InChIKey is ZTMWZBVGFKTUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF11O3S/c7-1(2(8)4(11,12)13)3(9,10)5(14,15)6(16,17)21(18,19)20/h(H,18,19,20).
What are the key properties of 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid?
1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid has a molecular weight of 362.12 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid is sourced from PubChem (CID 155293424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).