1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid

C11H12F6O6S2 — CID 147165996

IUPAC1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid
SMILESC=C(C)/C=C\C(=C/C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F6O6S2/c1-4-8(6-5-7(2)3)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h4-6H,2H2,1,3H3,(H,18,19,20)/b6-5-,8-4-
InChIKeyBWTXQEOVEKCBAH-QUXRQYFZSA-N
MW418.33 g/mol
LogP3.08
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid (PubChem CID 147165996) has the molecular formula C11H12F6O6S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid
PubChem CID147165996
Molecular FormulaC11H12F6O6S2
Molecular Weight418.33 g/mol
Exact Mass418.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid
SMILESC=C(C)/C=C\C(=C/C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F6O6S2/c1-4-8(6-5-7(2)3)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h4-6H,2H2,1,3H3,(H,18,19,20)/b6-5-,8-4-
InChIKeyBWTXQEOVEKCBAH-QUXRQYFZSA-N
XLogP3.08
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid (CID 147165996) is 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid is C=C(C)/C=C\C(=C/C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid?
The InChIKey is BWTXQEOVEKCBAH-QUXRQYFZSA-N. The full InChI is InChI=1S/C11H12F6O6S2/c1-4-8(6-5-7(2)3)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h4-6H,2H2,1,3H3,(H,18,19,20)/b6-5-,8-4-.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid has a molecular weight of 418.33 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 147165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).