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

C15H13NO5S — CID 9036138

IUPAC1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCOc1ccccc1/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c1-21-15-5-3-2-4-12(15)10-11-22(19,20)14-8-6-13(7-9-14)16(17)18/h2-11H,1H3/b11-10+
InChIKeyYUCMOXVRADDJRB-ZHACJKMWSA-N
MW319.34 g/mol
LogP3.05
Rot. Bonds5

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

1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (PubChem CID 9036138) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
PubChem CID9036138
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
SMILESCOc1ccccc1/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c1-21-15-5-3-2-4-12(15)10-11-22(19,20)14-8-6-13(7-9-14)16(17)18/h2-11H,1H3/b11-10+
InChIKeyYUCMOXVRADDJRB-ZHACJKMWSA-N
XLogP3.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.05
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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Related Compounds

1,2,3-trimethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036121
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036231
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036040
1-methoxy-2-(2-methylsulfonylethenyl)benzene
CID 71427432
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
CID 158675988
1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
CID 26183351
N-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
N'-(2-methoxyphenyl)-N-methyl-N-(4-nitrophenyl)sulfonylmethanimidamide
CID 3364663

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The IUPAC name of 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene (CID 9036138) is 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene.
What is the SMILES notation for 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The canonical SMILES for 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is COc1ccccc1/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
The InChIKey is YUCMOXVRADDJRB-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-21-15-5-3-2-4-12(15)10-11-22(19,20)14-8-6-13(7-9-14)16(17)18/h2-11H,1H3/b11-10+.
What are the key properties of 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene?
1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene has a molecular weight of 319.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene is sourced from PubChem (CID 9036138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).