[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate

C15H13BrF6O3S — CID 154708675

IUPAC[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCCC(=C=CCC(F)(F)F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF6O3S/c16-12-5-7-13(8-6-12)26(23,24)25-10-2-4-11(15(20,21)22)3-1-9-14(17,18)19/h1,5-8H,2,4,9-10H2
InChIKeyDAFHNQRRKNMTSX-UHFFFAOYSA-N
MW467.23 g/mol
LogP5.53
Rot. Bonds7

About [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate

[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate (PubChem CID 154708675) has the molecular formula C15H13BrF6O3S and a molecular weight of 467.23 g/mol. Its IUPAC name is [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate
PubChem CID154708675
Molecular FormulaC15H13BrF6O3S
Molecular Weight467.23 g/mol
Exact Mass465.97
IUPAC Name[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCCC(=C=CCC(F)(F)F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF6O3S/c16-12-5-7-13(8-6-12)26(23,24)25-10-2-4-11(15(20,21)22)3-1-9-14(17,18)19/h1,5-8H,2,4,9-10H2
InChIKeyDAFHNQRRKNMTSX-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Neopentyl 4-bromobenzenesulfonate
CID 2802228
Benzenesulfonic acid, 4-bromo-, 1-ethylpropyl ester
CID 206767
2,2,2-Trifluoroethyl 4-bromobenzenesulfonate
CID 3817569
Cyclopentylidenemethyl 4-bromobenzenesulfonate
CID 125472393
Ethyl 4-bromobenzenesulfonate
CID 11536282
Cyclohexyl brosylate
CID 14266034
Propan-2-yl 4-bromobenzenesulfonate
CID 14663137
Butan-2-yl 4-bromobenzenesulfonate
CID 14740659
n-Butyl brosylate
CID 85826904
Ethyl 4-bromobenzenesulfinate
CID 85924670
2-Fluoroethyl 4-bromobenzenesulfonate
CID 11550939
[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl] 4-bromobenzenesulfonate
CID 21451212

Frequently Asked Questions

What is the IUPAC name of [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate?
The IUPAC name of [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate (CID 154708675) is [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate?
The canonical SMILES for [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate is O=S(=O)(OCCCC(=C=CCC(F)(F)F)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate?
The InChIKey is DAFHNQRRKNMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF6O3S/c16-12-5-7-13(8-6-12)26(23,24)25-10-2-4-11(15(20,21)22)3-1-9-14(17,18)19/h1,5-8H,2,4,9-10H2.
What are the key properties of [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate?
[8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate has a molecular weight of 467.23 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8,8-trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 154708675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).