(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene

C8H11F3O2S — CID 89381375

IUPAC(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene
SMILESC=C[C@H](/C=C\CC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-3-5-6-7(4-2)14(12,13)8(9,10)11/h4-7H,2-3H2,1H3/b6-5-/t7-/m1/s1
InChIKeyIHSLTUGZFLICOC-KXTMECRCSA-N
MW228.23 g/mol
LogP2.44
Rot. Bonds4

About (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene

(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene (PubChem CID 89381375) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene.

Molecular Properties

Compound Name(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene
PubChem CID89381375
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene
SMILESC=C[C@H](/C=C\CC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-3-5-6-7(4-2)14(12,13)8(9,10)11/h4-7H,2-3H2,1H3/b6-5-/t7-/m1/s1
InChIKeyIHSLTUGZFLICOC-KXTMECRCSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene?
The IUPAC name of (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene (CID 89381375) is (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene.
What is the SMILES notation for (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene?
The canonical SMILES for (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene is C=C[C@H](/C=C\CC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene?
The InChIKey is IHSLTUGZFLICOC-KXTMECRCSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-3-5-6-7(4-2)14(12,13)8(9,10)11/h4-7H,2-3H2,1H3/b6-5-/t7-/m1/s1.
What are the key properties of (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene?
(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene has a molecular weight of 228.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene is sourced from PubChem (CID 89381375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).