2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene

C16H14ClFO3S — CID 24755398

IUPAC2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H14ClFO3S/c1-21-15-6-2-12(3-7-15)11-22(19,20)9-8-13-4-5-14(18)10-16(13)17/h2-10H,11H2,1H3/b9-8+
InChIKeyHLMAKJCWEVNTGQ-CMDGGOBGSA-N
MW340.80 g/mol
LogP4.07
Rot. Bonds5

About 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene

2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene (PubChem CID 24755398) has the molecular formula C16H14ClFO3S and a molecular weight of 340.80 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
PubChem CID24755398
Molecular FormulaC16H14ClFO3S
Molecular Weight340.80 g/mol
Exact Mass340.03
IUPAC Name2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H14ClFO3S/c1-21-15-6-2-12(3-7-15)11-22(19,20)9-8-13-4-5-14(18)10-16(13)17/h2-10H,11H2,1H3/b9-8+
InChIKeyHLMAKJCWEVNTGQ-CMDGGOBGSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene (CID 24755398) is 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene is COc1ccc(CS(=O)(=O)/C=C/c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The InChIKey is HLMAKJCWEVNTGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14ClFO3S/c1-21-15-6-2-12(3-7-15)11-22(19,20)9-8-13-4-5-14(18)10-16(13)17/h2-10H,11H2,1H3/b9-8+.
What are the key properties of 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene has a molecular weight of 340.80 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 24755398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).