methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

C17H15NO8S — CID 36585624

IUPACmethyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H15NO8S/c1-24-15-11-12(8-10-17(19)25-2)7-9-14(15)26-27(22,23)16-6-4-3-5-13(16)18(20)21/h3-11H,1-2H3/b10-8+
InChIKeyVQSWKXDTIZJIIW-CSKARUKUSA-N
MW393.37 g/mol
LogP2.56
Rot. Bonds7

About methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (PubChem CID 36585624) has the molecular formula C17H15NO8S and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
PubChem CID36585624
Molecular FormulaC17H15NO8S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Namemethyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H15NO8S/c1-24-15-11-12(8-10-17(19)25-2)7-9-14(15)26-27(22,23)16-6-4-3-5-13(16)18(20)21/h3-11H,1-2H3/b10-8+
InChIKeyVQSWKXDTIZJIIW-CSKARUKUSA-N
XLogP2.56
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate (CID 36585624) is methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
The InChIKey is VQSWKXDTIZJIIW-CSKARUKUSA-N. The full InChI is InChI=1S/C17H15NO8S/c1-24-15-11-12(8-10-17(19)25-2)7-9-14(15)26-27(22,23)16-6-4-3-5-13(16)18(20)21/h3-11H,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate has a molecular weight of 393.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate is sourced from PubChem (CID 36585624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).