ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate

C19H19NO7S — CID 15256551

IUPACethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7S/c1-2-26-19(21)13-10-17(14-15-6-4-3-5-7-15)27-28(24,25)18-11-8-16(9-12-18)20(22)23/h3-13,17H,2,14H2,1H3/b13-10+
InChIKeyJBDKXBOECQJJIR-JLHYYAGUSA-N
MW405.43 g/mol
LogP3.03
Rot. Bonds9

About ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate

ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate (PubChem CID 15256551) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate
PubChem CID15256551
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Nameethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7S/c1-2-26-19(21)13-10-17(14-15-6-4-3-5-7-15)27-28(24,25)18-11-8-16(9-12-18)20(22)23/h3-13,17H,2,14H2,1H3/b13-10+
InChIKeyJBDKXBOECQJJIR-JLHYYAGUSA-N
XLogP3.03
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate (CID 15256551) is ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate is CCOC(=O)/C=C/C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate?
The InChIKey is JBDKXBOECQJJIR-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-2-26-19(21)13-10-17(14-15-6-4-3-5-7-15)27-28(24,25)18-11-8-16(9-12-18)20(22)23/h3-13,17H,2,14H2,1H3/b13-10+.
What are the key properties of ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate?
ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate has a molecular weight of 405.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate is sourced from PubChem (CID 15256551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).