1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene

C16H15NO5S — CID 22065329

IUPAC1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-16-8-4-14(5-9-16)12-23(20,21)11-10-13-2-6-15(7-3-13)17(18)19/h2-11H,12H2,1H3/b11-10+
InChIKeyPZNYCPZIYPFJSB-ZHACJKMWSA-N
MW333.37 g/mol
LogP3.19
Rot. Bonds6

About 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene

1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene (PubChem CID 22065329) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene
PubChem CID22065329
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-16-8-4-14(5-9-16)12-23(20,21)11-10-13-2-6-15(7-3-13)17(18)19/h2-11H,12H2,1H3/b11-10+
InChIKeyPZNYCPZIYPFJSB-ZHACJKMWSA-N
XLogP3.19
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene?
The IUPAC name of 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene (CID 22065329) is 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene is COc1ccc(CS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene?
The InChIKey is PZNYCPZIYPFJSB-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-22-16-8-4-14(5-9-16)12-23(20,21)11-10-13-2-6-15(7-3-13)17(18)19/h2-11H,12H2,1H3/b11-10+.
What are the key properties of 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene?
1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene has a molecular weight of 333.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(E)-2-(4-nitrophenyl)ethenyl]sulfonylmethyl]benzene is sourced from PubChem (CID 22065329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).