1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene

C16H13F3O2S — CID 118270621

IUPAC1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(=CS(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-21-13-9-7-12(8-10-13)15(16(17,18)19)11-22(20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyBKUVMUAXNGTPSD-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.41
Rot. Bonds4

About 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene

1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene (PubChem CID 118270621) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
PubChem CID118270621
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(=CS(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-21-13-9-7-12(8-10-13)15(16(17,18)19)11-22(20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyBKUVMUAXNGTPSD-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 131737199
5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
CID 118344758
(Z)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-ol
CID 177392533
1-[(E)-2-(benzenesulfinyl)ethenyl]-4-methoxybenzene
CID 819544
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
anisole;2,2,2-trifluoroacetic acid
CID 66633105
N-[(E)-2-(benzenesulfinyl)ethenyl]-4-methoxy-N-methylaniline
CID 138974753
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-methoxy-4-[phenyl(sulfonyl)methyl]benzene
CID 134894682
1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 12052590

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene (CID 118270621) is 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene is COc1ccc(C(=CS(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene?
The InChIKey is BKUVMUAXNGTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-21-13-9-7-12(8-10-13)15(16(17,18)19)11-22(20)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene?
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene has a molecular weight of 326.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene is sourced from PubChem (CID 118270621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).