[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid

C21H24O6S — CID 162461041

IUPAC[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid
SMILESC/C=C/c1ccc(O/C(C)=C\c2ccc(OC)c(CS(=O)(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H24O6S/c1-5-6-16-7-10-20(21(13-16)26-4)27-15(2)11-17-8-9-19(25-3)18(12-17)14-28(22,23)24/h5-13H,14H2,1-4H3,(H,22,23,24)/b6-5+,15-11-
InChIKeySSGGQVZDNRYVGK-CFRRUZFISA-N
MW404.48 g/mol
LogP4.56
Rot. Bonds8

About [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid

[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid (PubChem CID 162461041) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid
PubChem CID162461041
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid
SMILESC/C=C/c1ccc(O/C(C)=C\c2ccc(OC)c(CS(=O)(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H24O6S/c1-5-6-16-7-10-20(21(13-16)26-4)27-15(2)11-17-8-9-19(25-3)18(12-17)14-28(22,23)24/h5-13H,14H2,1-4H3,(H,22,23,24)/b6-5+,15-11-
InChIKeySSGGQVZDNRYVGK-CFRRUZFISA-N
XLogP4.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
CID 6428969
2-methyl-4-[(Z)-2-[2-methyl-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenol
CID 59974698
1-(2-methoxy-4-prop-1-enylphenoxy)-3-methylbutan-2-one
CID 79395591
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] N-(3-chlorophenyl)carbamate
CID 6032739
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
1-(2-methoxy-4-prop-1-enylphenoxy)butan-2-one
CID 76931733
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] N-[4-[[4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89121058
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
ethenyl 3-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]carbonylamino]propanoate
CID 89121053
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid?
The IUPAC name of [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid (CID 162461041) is [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid?
The canonical SMILES for [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid is C/C=C/c1ccc(O/C(C)=C\c2ccc(OC)c(CS(=O)(=O)O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid?
The InChIKey is SSGGQVZDNRYVGK-CFRRUZFISA-N. The full InChI is InChI=1S/C21H24O6S/c1-5-6-16-7-10-20(21(13-16)26-4)27-15(2)11-17-8-9-19(25-3)18(12-17)14-28(22,23)24/h5-13H,14H2,1-4H3,(H,22,23,24)/b6-5+,15-11-.
What are the key properties of [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid?
[2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid has a molecular weight of 404.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]prop-1-enyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 162461041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).