2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline

C16H14F3NO3S — CID 54576581

IUPAC2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(F)cc(F)cc2F)cc1N
InChIInChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-12-13(18)7-11(17)8-14(12)19/h2-8H,9,20H2,1H3/b5-4+
InChIKeyWKFRKDQARKOADK-SNAWJCMRSA-N
MW357.35 g/mol
LogP3.28
Rot. Bonds5

About 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline

2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 54576581) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID54576581
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(F)cc(F)cc2F)cc1N
InChIInChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-12-13(18)7-11(17)8-14(12)19/h2-8H,9,20H2,1H3/b5-4+
InChIKeyWKFRKDQARKOADK-SNAWJCMRSA-N
XLogP3.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline (CID 54576581) is 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline is COc1ccc(CS(=O)(=O)/C=C/c2c(F)cc(F)cc2F)cc1N.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is WKFRKDQARKOADK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-23-16-3-2-10(6-15(16)20)9-24(21,22)5-4-12-13(18)7-11(17)8-14(12)19/h2-8H,9,20H2,1H3/b5-4+.
What are the key properties of 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline?
2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 357.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 54576581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).