1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene

C16H13F3O2S — CID 102142687

IUPAC1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2S/c1-12-2-8-15(9-3-12)22(20,21)11-10-13-4-6-14(7-5-13)16(17,18)19/h2-11H,1H3/b11-10+
InChIKeyUBMGCWLKEJNKJZ-ZHACJKMWSA-N
MW326.34 g/mol
LogP4.46
Rot. Bonds3

About 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene

1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene (PubChem CID 102142687) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene
PubChem CID102142687
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2S/c1-12-2-8-15(9-3-12)22(20,21)11-10-13-4-6-14(7-5-13)16(17,18)19/h2-11H,1H3/b11-10+
InChIKeyUBMGCWLKEJNKJZ-ZHACJKMWSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
p-Tolyl methyl sulfone
CID 18521
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Ditosylmethane
CID 275690

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene (CID 102142687) is 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene?
The InChIKey is UBMGCWLKEJNKJZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-12-2-8-15(9-3-12)22(20,21)11-10-13-4-6-14(7-5-13)16(17,18)19/h2-11H,1H3/b11-10+.
What are the key properties of 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene?
1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene has a molecular weight of 326.34 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene is sourced from PubChem (CID 102142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).