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

C7H8F2O2S — CID 59733893

IUPAC(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)S(=O)(=O)C(F)F
InChIInChI=1S/C7H8F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3-5,7H,1-2H2/b6-5+
InChIKeyKDYPZQMRVHEIBB-AATRIKPKSA-N
MW194.20 g/mol
LogP1.88
Rot. Bonds4

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

(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene (PubChem CID 59733893) has the molecular formula C7H8F2O2S and a molecular weight of 194.20 g/mol. Its IUPAC name is (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene
PubChem CID59733893
Molecular FormulaC7H8F2O2S
Molecular Weight194.20 g/mol
Exact Mass194.02
IUPAC Name(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)S(=O)(=O)C(F)F
InChIInChI=1S/C7H8F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3-5,7H,1-2H2/b6-5+
InChIKeyKDYPZQMRVHEIBB-AATRIKPKSA-N
XLogP1.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.88
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)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene (CID 59733893) is (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene is C=C/C=C(\C=C)S(=O)(=O)C(F)F.
What is the InChIKey of (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene?
The InChIKey is KDYPZQMRVHEIBB-AATRIKPKSA-N. The full InChI is InChI=1S/C7H8F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3-5,7H,1-2H2/b6-5+.
What are the key properties of (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene?
(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene has a molecular weight of 194.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene is sourced from PubChem (CID 59733893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).