ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

C19H16FNO6S — CID 50871637

IUPACethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OS(=O)(=O)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H16FNO6S/c1-3-26-19(22)14(12-21)10-13-4-9-17(18(11-13)25-2)27-28(23,24)16-7-5-15(20)6-8-16/h4-11H,3H2,1-2H3/b14-10-
InChIKeyIFUWCXXUSSGWOP-UVTDQMKNSA-N
MW405.40 g/mol
LogP3.07
Rot. Bonds7

About ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 50871637) has the molecular formula C19H16FNO6S and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
PubChem CID50871637
Molecular FormulaC19H16FNO6S
Molecular Weight405.40 g/mol
Exact Mass405.07
IUPAC Nameethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OS(=O)(=O)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H16FNO6S/c1-3-26-19(22)14(12-21)10-13-4-9-17(18(11-13)25-2)27-28(23,24)16-7-5-15(20)6-8-16/h4-11H,3H2,1-2H3/b14-10-
InChIKeyIFUWCXXUSSGWOP-UVTDQMKNSA-N
XLogP3.07
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.07
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-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
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
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
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] 2-nitrobenzoate
CID 19175619
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
[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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (CID 50871637) is ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(OS(=O)(=O)c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is IFUWCXXUSSGWOP-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H16FNO6S/c1-3-26-19(22)14(12-21)10-13-4-9-17(18(11-13)25-2)27-28(23,24)16-7-5-15(20)6-8-16/h4-11H,3H2,1-2H3/b14-10-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 405.40 g/mol, XLogP of 3.07, 7 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-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 50871637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).