1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene

C13H15F3O3S — CID 123476100

IUPAC1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene
SMILESCOCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H15F3O3S/c1-19-8-9-5-12(6-9)20(17,18)11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyJLKVMICXEGUBHJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.90
Rot. Bonds4

About 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene

1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene (PubChem CID 123476100) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene
PubChem CID123476100
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene
SMILESCOCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H15F3O3S/c1-19-8-9-5-12(6-9)20(17,18)11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyJLKVMICXEGUBHJ-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Methylphenyl)sulfonyloxirane
CID 71659903
1-(Difluoromethyl)-3-(methylsulfonyl)benzene
CID 154791321
1-Ethenylsulfonyl-3-(trifluoromethyl)benzene
CID 21583030
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190136
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
CID 134928053
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
CID 134928163
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,3,3,3-pentafluoropropyl)oxirane
CID 134929025
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
2-[4-(Trifluoromethyl)phenyl]sulfinyloxetane
CID 135043561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene (CID 123476100) is 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene is COCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is JLKVMICXEGUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-19-8-9-5-12(6-9)20(17,18)11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,12H,5-6,8H2,1H3.
What are the key properties of 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene?
1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 308.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)cyclobutyl]sulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 123476100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).