ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

C18H14N2O7S — CID 59920413

IUPACethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O7S/c1-2-26-18(21)14(12-19)11-13-3-7-16(8-4-13)27-28(24,25)17-9-5-15(6-10-17)20(22)23/h3-11H,2H2,1H3
InChIKeyBOPALSSKMSSDCX-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (PubChem CID 59920413) has the molecular formula C18H14N2O7S and a molecular weight of 402.38 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
PubChem CID59920413
Molecular FormulaC18H14N2O7S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Nameethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O7S/c1-2-26-18(21)14(12-19)11-13-3-7-16(8-4-13)27-28(24,25)17-9-5-15(6-10-17)20(22)23/h3-11H,2H2,1H3
InChIKeyBOPALSSKMSSDCX-UHFFFAOYSA-N
XLogP2.83
TPSA136.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (CID 59920413) is ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The InChIKey is BOPALSSKMSSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S/c1-2-26-18(21)14(12-19)11-13-3-7-16(8-4-13)27-28(24,25)17-9-5-15(6-10-17)20(22)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate has a molecular weight of 402.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-(4-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is sourced from PubChem (CID 59920413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).