1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene

C16H13F3O2S — CID 100923020

IUPAC1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-12-7-9-14(10-8-12)22(20,21)15(16(17,18)19)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyOQFGETOJGIFFEK-PTNGSMBKSA-N
MW326.34 g/mol
LogP4.37
Rot. Bonds3

About 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene

1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene (PubChem CID 100923020) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
PubChem CID100923020
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-12-7-9-14(10-8-12)22(20,21)15(16(17,18)19)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyOQFGETOJGIFFEK-PTNGSMBKSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one
CID 139648721
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]benzene
CID 134986797
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
N-[(E)-1-(benzenesulfonyl)-2-phenylethenyl]-4-methylbenzamide
CID 6304047
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
N-[(2Z)-2-benzylidene-3,3-dimethylbutyl]-4-methylbenzenesulfonamide
CID 10043080
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 135033918
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene (CID 100923020) is 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C(=C\c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene?
The InChIKey is OQFGETOJGIFFEK-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-12-7-9-14(10-8-12)22(20,21)15(16(17,18)19)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-.
What are the key properties of 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene?
1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene has a molecular weight of 326.34 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene is sourced from PubChem (CID 100923020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).