methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate

C19H18O8S — CID 36586228

IUPACmethyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c(OC)c1
InChIInChI=1S/C19H18O8S/c1-24-17-11-13(8-10-18(20)25-2)7-9-16(17)27-28(22,23)15-6-4-5-14(12-15)19(21)26-3/h4-12H,1-3H3/b10-8+
InChIKeyCIZHWGDTIIPDSM-CSKARUKUSA-N
MW406.41 g/mol
LogP2.44
Rot. Bonds7

About methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate

methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate (PubChem CID 36586228) has the molecular formula C19H18O8S and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
PubChem CID36586228
Molecular FormulaC19H18O8S
Molecular Weight406.41 g/mol
Exact Mass406.07
IUPAC Namemethyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c(OC)c1
InChIInChI=1S/C19H18O8S/c1-24-17-11-13(8-10-18(20)25-2)7-9-16(17)27-28(22,23)15-6-4-5-14(12-15)19(21)26-3/h4-12H,1-3H3/b10-8+
InChIKeyCIZHWGDTIIPDSM-CSKARUKUSA-N
XLogP2.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate?
The IUPAC name of methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate (CID 36586228) is methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate is COC(=O)/C=C/c1ccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c(OC)c1.
What is the InChIKey of methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate?
The InChIKey is CIZHWGDTIIPDSM-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18O8S/c1-24-17-11-13(8-10-18(20)25-2)7-9-16(17)27-28(22,23)15-6-4-5-14(12-15)19(21)26-3/h4-12H,1-3H3/b10-8+.
What are the key properties of methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate?
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate has a molecular weight of 406.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 36586228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).