(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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Related Compounds

CID 12577149
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CID 176443703
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CID 129668047
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CID 19860699
CID 19860699
CID 57286604
CID 57286604
CID 88559458
CID 88559458
CID 88929975
CID 88929975
CID 89775496
CID 89775496
CID 90191915
CID 90191915
CID 121299094
CID 121299094
CID 121366816
CID 121366816
CID 123799913
CID 123799913

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).