(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene

C10H11F3O2S — CID 143964350

IUPAC(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C\S(=O)(=O)CC=C)C(F)(F)F
InChIInChI=1S/C10H11F3O2S/c1-3-5-9(10(11,12)13)6-8-16(14,15)7-4-2/h3-6,8H,1-2,7H2/b8-6+,9-5+
InChIKeyWVJUZKCYRCBTJF-RFSWUZDDSA-N
MW252.26 g/mol
LogP2.78
Rot. Bonds5

About (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene

(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 143964350) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID143964350
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C\S(=O)(=O)CC=C)C(F)(F)F
InChIInChI=1S/C10H11F3O2S/c1-3-5-9(10(11,12)13)6-8-16(14,15)7-4-2/h3-6,8H,1-2,7H2/b8-6+,9-5+
InChIKeyWVJUZKCYRCBTJF-RFSWUZDDSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene
CID 59733893
(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
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene
CID 118963713
4-Fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene
CID 123725791
6-(Difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
CID 123889731
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
CID 130429664
1-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 142185306
(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
CID 143486671
(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride
CID 143835645

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene (CID 143964350) is (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene is C=C/C=C(\C=C\S(=O)(=O)CC=C)C(F)(F)F.
What is the InChIKey of (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is WVJUZKCYRCBTJF-RFSWUZDDSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-3-5-9(10(11,12)13)6-8-16(14,15)7-4-2/h3-6,8H,1-2,7H2/b8-6+,9-5+.
What are the key properties of (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene?
(1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 252.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-prop-2-enylsulfonyl-3-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 143964350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).