(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid

C8H8F6O3S — CID 89277718

IUPAC(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
SMILESCC/C(=C\C(=C/C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H8F6O3S/c1-2-6(18(15,16)17)3-5(8(12,13)14)4-7(9,10)11/h3-4H,2H2,1H3,(H,15,16,17)/b5-4+,6-3+
InChIKeyMSOGHWRHDGPUQQ-UTTVJGTNSA-N
MW298.20 g/mol
LogP3.22
Rot. Bonds3

About (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid

(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid (PubChem CID 89277718) has the molecular formula C8H8F6O3S and a molecular weight of 298.20 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
PubChem CID89277718
Molecular FormulaC8H8F6O3S
Molecular Weight298.20 g/mol
Exact Mass298.01
IUPAC Name(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
SMILESCC/C(=C\C(=C/C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H8F6O3S/c1-2-6(18(15,16)17)3-5(8(12,13)14)4-7(9,10)11/h3-4H,2H2,1H3,(H,15,16,17)/b5-4+,6-3+
InChIKeyMSOGHWRHDGPUQQ-UTTVJGTNSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid (CID 89277718) is (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid is CC/C(=C\C(=C/C(F)(F)F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid?
The InChIKey is MSOGHWRHDGPUQQ-UTTVJGTNSA-N. The full InChI is InChI=1S/C8H8F6O3S/c1-2-6(18(15,16)17)3-5(8(12,13)14)4-7(9,10)11/h3-4H,2H2,1H3,(H,15,16,17)/b5-4+,6-3+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid?
(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid has a molecular weight of 298.20 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid is sourced from PubChem (CID 89277718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).