ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate

C19H16N2O7S — CID 5368520

IUPACethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7S/c1-3-27-19(22)17(12-20)18(14-6-8-15(9-7-14)21(23)24)28-29(25,26)16-10-4-13(2)5-11-16/h4-11H,3H2,1-2H3/b18-17-
InChIKeyZOWAZLNRTXJCQP-ZCXUNETKSA-N
MW416.41 g/mol
LogP3.11
Rot. Bonds7

About ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5368520) has the molecular formula C19H16N2O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate
PubChem CID5368520
Molecular FormulaC19H16N2O7S
Molecular Weight416.41 g/mol
Exact Mass416.07
IUPAC Nameethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7S/c1-3-27-19(22)17(12-20)18(14-6-8-15(9-7-14)21(23)24)28-29(25,26)16-10-4-13(2)5-11-16/h4-11H,3H2,1-2H3/b18-17-
InChIKeyZOWAZLNRTXJCQP-ZCXUNETKSA-N
XLogP3.11
TPSA136.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate (CID 5368520) is ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C(\OS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is ZOWAZLNRTXJCQP-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H16N2O7S/c1-3-27-19(22)17(12-20)18(14-6-8-15(9-7-14)21(23)24)28-29(25,26)16-10-4-13(2)5-11-16/h4-11H,3H2,1-2H3/b18-17-.
What are the key properties of ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 416.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(4-methylphenyl)sulfonyloxy-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5368520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).