methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate

C18H18O7S — CID 36585622

IUPACmethyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C18H18O7S/c1-22-14-6-8-15(9-7-14)26(20,21)25-16-10-4-13(12-17(16)23-2)5-11-18(19)24-3/h4-12H,1-3H3/b11-5+
InChIKeyDJXZRCNLSPNODJ-VZUCSPMQSA-N
MW378.40 g/mol
LogP2.66
Rot. Bonds7

About methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate (PubChem CID 36585622) has the molecular formula C18H18O7S and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
PubChem CID36585622
Molecular FormulaC18H18O7S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Namemethyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C18H18O7S/c1-22-14-6-8-15(9-7-14)26(20,21)25-16-10-4-13(12-17(16)23-2)5-11-18(19)24-3/h4-12H,1-3H3/b11-5+
InChIKeyDJXZRCNLSPNODJ-VZUCSPMQSA-N
XLogP2.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
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
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate (CID 36585622) is methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate?
The InChIKey is DJXZRCNLSPNODJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H18O7S/c1-22-14-6-8-15(9-7-14)26(20,21)25-16-10-4-13(12-17(16)23-2)5-11-18(19)24-3/h4-12H,1-3H3/b11-5+.
What are the key properties of methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate has a molecular weight of 378.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate is sourced from PubChem (CID 36585622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).