[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate

C18H17NO7S — CID 135564016

IUPAC[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESCCC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C18H17NO7S/c1-3-15(20)8-4-13-5-11-17(18(12-13)25-2)26-27(23,24)16-9-6-14(7-10-16)19(21)22/h4-12H,3H2,1-2H3/b8-4+
InChIKeyZMDOZWVMWVTZEM-XBXARRHUSA-N
MW391.40 g/mol
LogP3.36
Rot. Bonds8

About [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate

[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 135564016) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID135564016
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESCCC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C18H17NO7S/c1-3-15(20)8-4-13-5-11-17(18(12-13)25-2)26-27(23,24)16-9-6-14(7-10-16)19(21)22/h4-12H,3H2,1-2H3/b8-4+
InChIKeyZMDOZWVMWVTZEM-XBXARRHUSA-N
XLogP3.36
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.36
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 [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate (CID 135564016) is [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate is CCC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is ZMDOZWVMWVTZEM-XBXARRHUSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-3-15(20)8-4-13-5-11-17(18(12-13)25-2)26-27(23,24)16-9-6-14(7-10-16)19(21)22/h4-12H,3H2,1-2H3/b8-4+.
What are the key properties of [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate?
[2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 391.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxopent-1-enyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 135564016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).