1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene

C16H13F3O2S — CID 11472839

IUPAC1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)/C=C/c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H13F3O2S/c1-21-13-4-2-11(3-5-13)10-22(20)7-6-12-8-15(18)16(19)9-14(12)17/h2-9H,10H2,1H3/b7-6+
InChIKeyBJNKRRLWCHDRBW-VOTSOKGWSA-N
MW326.34 g/mol
LogP4.03
Rot. Bonds5

About 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene

1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene (PubChem CID 11472839) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene
PubChem CID11472839
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)/C=C/c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H13F3O2S/c1-21-13-4-2-11(3-5-13)10-22(20)7-6-12-8-15(18)16(19)9-14(12)17/h2-9H,10H2,1H3/b7-6+
InChIKeyBJNKRRLWCHDRBW-VOTSOKGWSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene
CID 68561165
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561557
2-[(E)-2-[(4-fluorophenyl)methylsulfinyl]ethenyl]naphthalene
CID 68560807
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
1,2-difluoro-4-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]benzene
CID 99832944
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
CID 175504393
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
2-(4-methoxyphenyl)-1-(2,4,5-trifluorophenyl)ethanamine
CID 103301772

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene?
The IUPAC name of 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene (CID 11472839) is 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene.
What is the SMILES notation for 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene?
The canonical SMILES for 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene is COc1ccc(CS(=O)/C=C/c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene?
The InChIKey is BJNKRRLWCHDRBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-21-13-4-2-11(3-5-13)10-22(20)7-6-12-8-15(18)16(19)9-14(12)17/h2-9H,10H2,1H3/b7-6+.
What are the key properties of 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene?
1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene has a molecular weight of 326.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene is sourced from PubChem (CID 11472839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).