[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H5F9O3S — CID 10893533

IUPAC[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=C/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H,1H2/b4-3-
InChIKeyVPTQTMKHWKJQFS-ARJAWSKDSA-N
MW352.17 g/mol
LogP3.46
Rot. Bonds6

About [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10893533) has the molecular formula C8H5F9O3S and a molecular weight of 352.17 g/mol. Its IUPAC name is [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10893533
Molecular FormulaC8H5F9O3S
Molecular Weight352.17 g/mol
Exact Mass351.98
IUPAC Name[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=C/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H,1H2/b4-3-
InChIKeyVPTQTMKHWKJQFS-ARJAWSKDSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10893533) is [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=C/C=C\OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is VPTQTMKHWKJQFS-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H5F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H,1H2/b4-3-.
What are the key properties of [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 352.17 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-buta-1,3-dienyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10893533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).