[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate

C17H18O5S — CID 46190891

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C/c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1
InChIInChI=1S/C17H18O5S/c1-20-16-10-14(11-17(12-16)21-2)5-4-13-6-8-15(9-7-13)22-23(3,18)19/h4-12H,1-3H3/b5-4+
InChIKeyZJVGMDRLYDDYHF-SNAWJCMRSA-N
MW334.39 g/mol
LogP3.21
Rot. Bonds6

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate (PubChem CID 46190891) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
PubChem CID46190891
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C/c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1
InChIInChI=1S/C17H18O5S/c1-20-16-10-14(11-17(12-16)21-2)5-4-13-6-8-15(9-7-13)22-23(3,18)19/h4-12H,1-3H3/b5-4+
InChIKeyZJVGMDRLYDDYHF-SNAWJCMRSA-N
XLogP3.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate (CID 46190891) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate is COc1cc(/C=C/c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate?
The InChIKey is ZJVGMDRLYDDYHF-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18O5S/c1-20-16-10-14(11-17(12-16)21-2)5-4-13-6-8-15(9-7-13)22-23(3,18)19/h4-12H,1-3H3/b5-4+.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate has a molecular weight of 334.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate is sourced from PubChem (CID 46190891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).