(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene

C5H6F2O2S — CID 134502840

IUPAC(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene
SMILESC=C/C=C/S(=O)(=O)C(F)F
InChIInChI=1S/C5H6F2O2S/c1-2-3-4-10(8,9)5(6)7/h2-5H,1H2/b4-3+
InChIKeyMEYWUIKHDRZUOM-ONEGZZNKSA-N
MW168.16 g/mol
LogP1.32
Rot. Bonds3

About (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene

(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene (PubChem CID 134502840) has the molecular formula C5H6F2O2S and a molecular weight of 168.16 g/mol. Its IUPAC name is (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene
PubChem CID134502840
Molecular FormulaC5H6F2O2S
Molecular Weight168.16 g/mol
Exact Mass168.01
IUPAC Name(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene
SMILESC=C/C=C/S(=O)(=O)C(F)F
InChIInChI=1S/C5H6F2O2S/c1-2-3-4-10(8,9)5(6)7/h2-5H,1H2/b4-3+
InChIKeyMEYWUIKHDRZUOM-ONEGZZNKSA-N
XLogP1.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 51.32
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 (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene?
The IUPAC name of (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene (CID 134502840) is (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene.
What is the SMILES notation for (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene?
The canonical SMILES for (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene is C=C/C=C/S(=O)(=O)C(F)F.
What is the InChIKey of (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene?
The InChIKey is MEYWUIKHDRZUOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6F2O2S/c1-2-3-4-10(8,9)5(6)7/h2-5H,1H2/b4-3+.
What are the key properties of (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene?
(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene has a molecular weight of 168.16 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(difluoromethylsulfonyl)buta-1,3-diene is sourced from PubChem (CID 134502840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).