(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene

C7H10F2O2S — CID 88559458

IUPAC(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
SMILESC=C/C=C(\CC)S(=O)(=O)C(F)F
InChIInChI=1S/C7H10F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3,5,7H,1,4H2,2H3/b6-5+
InChIKeyPENIKQBDBBAELG-AATRIKPKSA-N
MW196.22 g/mol
LogP2.10
Rot. Bonds4

About (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene

(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene (PubChem CID 88559458) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene.

Molecular Properties

Compound Name(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
PubChem CID88559458
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
SMILESC=C/C=C(\CC)S(=O)(=O)C(F)F
InChIInChI=1S/C7H10F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3,5,7H,1,4H2,2H3/b6-5+
InChIKeyPENIKQBDBBAELG-AATRIKPKSA-N
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3,6,6-tetra-fluoro-1,4-cyclohexadienyl sulfone
CID 85829308
Methyl tetrafluorocyclohexadienyl sulfone
CID 129746768
2-(Trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 10976761
(3E)-3-(difluoromethylsulfonyl)hexa-1,3,5-triene
CID 59733893
1-Flourophenyl methyl sulfone
CID 69311758
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
3,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073523
2,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073524
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene
CID 89381375

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene?
The IUPAC name of (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene (CID 88559458) is (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene.
What is the SMILES notation for (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene?
The canonical SMILES for (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene is C=C/C=C(\CC)S(=O)(=O)C(F)F.
What is the InChIKey of (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene?
The InChIKey is PENIKQBDBBAELG-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10F2O2S/c1-3-5-6(4-2)12(10,11)7(8)9/h3,5,7H,1,4H2,2H3/b6-5+.
What are the key properties of (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene?
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene has a molecular weight of 196.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene is sourced from PubChem (CID 88559458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).