1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene

C18H20O5S — CID 22136853

IUPAC1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H20O5S/c1-21-16-7-4-15(5-8-16)13-24(19,20)11-10-14-6-9-17(22-2)18(12-14)23-3/h4-12H,13H2,1-3H3/b11-10+
InChIKeyCAILLIXVJYTBRY-ZHACJKMWSA-N
MW348.42 g/mol
LogP3.30
Rot. Bonds7

About 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene

1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene (PubChem CID 22136853) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
PubChem CID22136853
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H20O5S/c1-21-16-7-4-15(5-8-16)13-24(19,20)11-10-14-6-9-17(22-2)18(12-14)23-3/h4-12H,13H2,1-3H3/b11-10+
InChIKeyCAILLIXVJYTBRY-ZHACJKMWSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene (CID 22136853) is 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene is COc1ccc(CS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
The InChIKey is CAILLIXVJYTBRY-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20O5S/c1-21-16-7-4-15(5-8-16)13-24(19,20)11-10-14-6-9-17(22-2)18(12-14)23-3/h4-12H,13H2,1-3H3/b11-10+.
What are the key properties of 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene?
1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene has a molecular weight of 348.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 22136853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).