ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate

C14H15NO6S — CID 50871424

IUPACethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H15NO6S/c1-4-20-14(16)11(9-15)7-10-5-6-12(13(8-10)19-2)21-22(3,17)18/h5-8H,4H2,1-3H3/b11-7-
InChIKeyBQFVLCUWOYFEGR-XFFZJAGNSA-N
MW325.34 g/mol
LogP1.50
Rot. Bonds6

About ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate (PubChem CID 50871424) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
PubChem CID50871424
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Nameethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H15NO6S/c1-4-20-14(16)11(9-15)7-10-5-6-12(13(8-10)19-2)21-22(3,17)18/h5-8H,4H2,1-3H3/b11-7-
InChIKeyBQFVLCUWOYFEGR-XFFZJAGNSA-N
XLogP1.50
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 50871637
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate (CID 50871424) is ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(OS(C)(=O)=O)c(OC)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
The InChIKey is BQFVLCUWOYFEGR-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-4-20-14(16)11(9-15)7-10-5-6-12(13(8-10)19-2)21-22(3,17)18/h5-8H,4H2,1-3H3/b11-7-.
What are the key properties of ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate has a molecular weight of 325.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 50871424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).