1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene

C19H19F3O6S — CID 24755399

IUPAC1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C19H19F3O6S/c1-25-15-10-17(26-2)16(18(11-15)27-3)8-9-29(23,24)12-13-4-6-14(7-5-13)28-19(20,21)22/h4-11H,12H2,1-3H3/b9-8+
InChIKeyKWLPBNDKRVCDSN-CMDGGOBGSA-N
MW432.42 g/mol
LogP4.20
Rot. Bonds8

About 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene

1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene (PubChem CID 24755399) has the molecular formula C19H19F3O6S and a molecular weight of 432.42 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
PubChem CID24755399
Molecular FormulaC19H19F3O6S
Molecular Weight432.42 g/mol
Exact Mass432.09
IUPAC Name1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C19H19F3O6S/c1-25-15-10-17(26-2)16(18(11-15)27-3)8-9-29(23,24)12-13-4-6-14(7-5-13)28-19(20,21)22/h4-11H,12H2,1-3H3/b9-8+
InChIKeyKWLPBNDKRVCDSN-CMDGGOBGSA-N
XLogP4.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene (CID 24755399) is 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene?
The InChIKey is KWLPBNDKRVCDSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19F3O6S/c1-25-15-10-17(26-2)16(18(11-15)27-3)8-9-29(23,24)12-13-4-6-14(7-5-13)28-19(20,21)22/h4-11H,12H2,1-3H3/b9-8+.
What are the key properties of 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene?
1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene has a molecular weight of 432.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 24755399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).