(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene

C8H10F2O2S — CID 118963713

IUPAC(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=CC)S(=O)(=O)C(F)F
InChIInChI=1S/C8H10F2O2S/c1-3-5-6-7(4-2)13(11,12)8(9)10/h3-6,8H,2H2,1H3/b5-3?,7-6+
InChIKeyXDCXCJDZMGLJJU-BDEHTBJLSA-N
MW208.23 g/mol
LogP2.27
Rot. Bonds4

About (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene

(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene (PubChem CID 118963713) has the molecular formula C8H10F2O2S and a molecular weight of 208.23 g/mol. Its IUPAC name is (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene
PubChem CID118963713
Molecular FormulaC8H10F2O2S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=CC)S(=O)(=O)C(F)F
InChIInChI=1S/C8H10F2O2S/c1-3-5-6-7(4-2)13(11,12)8(9)10/h3-6,8H,2H2,1H3/b5-3?,7-6+
InChIKeyXDCXCJDZMGLJJU-BDEHTBJLSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene?
The IUPAC name of (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene (CID 118963713) is (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene?
The canonical SMILES for (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene is C=C/C(=C\C=CC)S(=O)(=O)C(F)F.
What is the InChIKey of (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene?
The InChIKey is XDCXCJDZMGLJJU-BDEHTBJLSA-N. The full InChI is InChI=1S/C8H10F2O2S/c1-3-5-6-7(4-2)13(11,12)8(9)10/h3-6,8H,2H2,1H3/b5-3?,7-6+.
What are the key properties of (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene?
(3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene has a molecular weight of 208.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethylsulfonyl)hepta-1,3,5-triene is sourced from PubChem (CID 118963713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).