3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

C9H9F3O3S — CID 162577398

IUPAC3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCS(=O)(=O)C1=CC=CCC=C1OC(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)8-6-4-2-3-5-7(8)15-9(10,11)12/h2,4-6H,3H2,1H3
InChIKeyZYVOAZKJAWUCHM-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.30
Rot. Bonds2

About 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 162577398) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID162577398
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCS(=O)(=O)C1=CC=CCC=C1OC(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)8-6-4-2-3-5-7(8)15-9(10,11)12/h2,4-6H,3H2,1H3
InChIKeyZYVOAZKJAWUCHM-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 162577398) is 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is CS(=O)(=O)C1=CC=CCC=C1OC(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is ZYVOAZKJAWUCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-16(13,14)8-6-4-2-3-5-7(8)15-9(10,11)12/h2,4-6H,3H2,1H3.
What are the key properties of 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 254.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 162577398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).