(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride

C8H8ClF3O2S — CID 143835645

IUPAC(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride
SMILESC=C/C(=C\C=C(/C)S(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C8H8ClF3O2S/c1-3-7(8(10,11)12)5-4-6(2)15(9,13)14/h3-5H,1H2,2H3/b6-4+,7-5+
InChIKeyUMHQALDQTSCTJH-YDFGWWAZSA-N
MW260.66 g/mol
LogP3.13
Rot. Bonds3

About (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride

(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride (PubChem CID 143835645) has the molecular formula C8H8ClF3O2S and a molecular weight of 260.66 g/mol. Its IUPAC name is (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride.

Molecular Properties

Compound Name(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride
PubChem CID143835645
Molecular FormulaC8H8ClF3O2S
Molecular Weight260.66 g/mol
Exact Mass259.99
IUPAC Name(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride
SMILESC=C/C(=C\C=C(/C)S(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C8H8ClF3O2S/c1-3-7(8(10,11)12)5-4-6(2)15(9,13)14/h3-5H,1H2,2H3/b6-4+,7-5+
InChIKeyUMHQALDQTSCTJH-YDFGWWAZSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid
CID 88589064
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
5-Ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
CID 123341404
1,1,1-Trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
CID 123944203
6-Fluoroocta-3,5,7-triene-3-sulfonyl chloride
CID 123963654
6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide
CID 123979320
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
CID 130429664
(2E,4Z)-3-(trifluoromethyl)hexa-2,4-diene-1-sulfonyl chloride
CID 134448892
4-(Trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride
CID 143384243
(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene
CID 143964350
(2E,4Z)-7,7,7-trifluorohepta-2,4-diene-3-sulfonyl chloride
CID 162582055
1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide
CID 162609893

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride?
The IUPAC name of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride (CID 143835645) is (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride.
What is the SMILES notation for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride?
The canonical SMILES for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride is C=C/C(=C\C=C(/C)S(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride?
The InChIKey is UMHQALDQTSCTJH-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H8ClF3O2S/c1-3-7(8(10,11)12)5-4-6(2)15(9,13)14/h3-5H,1H2,2H3/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride?
(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride has a molecular weight of 260.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride is sourced from PubChem (CID 143835645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).