1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene

C9H9F3O2S — CID 142185306

IUPAC1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCS(=O)(=O)C1=CC=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H9F3O2S/c1-15(13,14)8-4-2-3-7(5-6-8)9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyGVTFZNTZJXVZKX-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.36
Rot. Bonds1

About 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene

1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 142185306) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID142185306
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCS(=O)(=O)C1=CC=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H9F3O2S/c1-15(13,14)8-4-2-3-7(5-6-8)9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyGVTFZNTZJXVZKX-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
5-Methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 71156549
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
CID 88559458
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 118400661
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
CID 121299094

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 142185306) is 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is CS(=O)(=O)C1=CC=C(C(F)(F)F)C=CC1.
What is the InChIKey of 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is GVTFZNTZJXVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-15(13,14)8-4-2-3-7(5-6-8)9(10,11)12/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 238.23 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142185306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).