2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene

C18H19ClO5S — CID 10221536

IUPAC2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C18H19ClO5S/c1-22-15-10-17(23-2)16(18(11-15)24-3)8-9-25(20,21)12-13-4-6-14(19)7-5-13/h4-11H,12H2,1-3H3/b9-8+
InChIKeyIEMRLNWUTHCRQU-CMDGGOBGSA-N
MW382.87 g/mol
LogP3.95
Rot. Bonds7

About 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene

2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene (PubChem CID 10221536) has the molecular formula C18H19ClO5S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene
PubChem CID10221536
Molecular FormulaC18H19ClO5S
Molecular Weight382.87 g/mol
Exact Mass382.06
IUPAC Name2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C18H19ClO5S/c1-22-15-10-17(23-2)16(18(11-15)24-3)8-9-25(20,21)12-13-4-6-14(19)7-5-13/h4-11H,12H2,1-3H3/b9-8+
InChIKeyIEMRLNWUTHCRQU-CMDGGOBGSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 9925389
1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 10132484
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 10177683
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52946851
(3-methoxyphenyl) (E)-2-(2-chlorophenyl)ethenesulfonate
CID 155517566
(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
CID 155528319
1-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 22065292
2-(4-Chlorophenyl)-1-[(4-methoxybenzyl)sulfonyl]-2-propanol
CID 3704416
(3-methoxyphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
CID 24420623
4-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenol
CID 24754532
1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
CID 24755399
2-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
CID 44593060

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene (CID 10221536) is 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene?
The InChIKey is IEMRLNWUTHCRQU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19ClO5S/c1-22-15-10-17(23-2)16(18(11-15)24-3)8-9-25(20,21)12-13-4-6-14(19)7-5-13/h4-11H,12H2,1-3H3/b9-8+.
What are the key properties of 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene?
2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene has a molecular weight of 382.87 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 10221536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).