3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene

C6H7F3O2S — CID 16655518

IUPAC3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene
SMILESCC(C)=C=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h4H,1-2H3
InChIKeyWIGKTSQCLLVUGG-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.00
Rot. Bonds1

About 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene

3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene (PubChem CID 16655518) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene
PubChem CID16655518
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Name3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene
SMILESCC(C)=C=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h4H,1-2H3
InChIKeyWIGKTSQCLLVUGG-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene?
The IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene (CID 16655518) is 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene.
What is the SMILES notation for 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene?
The canonical SMILES for 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene is CC(C)=C=CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene?
The InChIKey is WIGKTSQCLLVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h4H,1-2H3.
What are the key properties of 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene?
3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene has a molecular weight of 200.18 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene is sourced from PubChem (CID 16655518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).