(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid

C8H11F3O3S — CID 134187120

IUPAC(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid
SMILESC=C(CC/C(=C\C)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H11F3O3S/c1-3-7(8(9,10)11)5-4-6(2)15(12,13)14/h3H,2,4-5H2,1H3,(H,12,13,14)/b7-3+
InChIKeyYOCOOAZKJSQOPC-XVNBXDOJSA-N
MW244.23 g/mol
LogP2.68
Rot. Bonds4

About (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid

(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid (PubChem CID 134187120) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid.

Molecular Properties

Compound Name(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid
PubChem CID134187120
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid
SMILESC=C(CC/C(=C\C)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H11F3O3S/c1-3-7(8(9,10)11)5-4-6(2)15(12,13)14/h3H,2,4-5H2,1H3,(H,12,13,14)/b7-3+
InChIKeyYOCOOAZKJSQOPC-XVNBXDOJSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid?
The IUPAC name of (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid (CID 134187120) is (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid.
What is the SMILES notation for (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid?
The canonical SMILES for (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid is C=C(CC/C(=C\C)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid?
The InChIKey is YOCOOAZKJSQOPC-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-3-7(8(9,10)11)5-4-6(2)15(12,13)14/h3H,2,4-5H2,1H3,(H,12,13,14)/b7-3+.
What are the key properties of (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid?
(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid has a molecular weight of 244.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid is sourced from PubChem (CID 134187120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).