1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene

C17H17NO6S — CID 54578536

IUPAC1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO6S/c1-23-15-6-3-13(4-7-15)9-10-25(21,22)12-14-5-8-17(24-2)16(11-14)18(19)20/h3-11H,12H2,1-2H3/b10-9+
InChIKeyLLONUMLXWGMFFQ-MDZDMXLPSA-N
MW363.39 g/mol
LogP3.20
Rot. Bonds7

About 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene

1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene (PubChem CID 54578536) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
PubChem CID54578536
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO6S/c1-23-15-6-3-13(4-7-15)9-10-25(21,22)12-14-5-8-17(24-2)16(11-14)18(19)20/h3-11H,12H2,1-2H3/b10-9+
InChIKeyLLONUMLXWGMFFQ-MDZDMXLPSA-N
XLogP3.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)ethenylsulfonylmethyl]-4-methoxybenzene
CID 54452495
N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-1-(4-nitrophenyl)methanimine
CID 10029831
5-[[(E)-2-(3,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54587451
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 10132484
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid
CID 87269951
4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene
CID 69347901
4-[2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]ethenyl]phenol
CID 173091097
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
CID 140612812

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The IUPAC name of 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene (CID 54578536) is 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene.
What is the SMILES notation for 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The canonical SMILES for 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene is COc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
The InChIKey is LLONUMLXWGMFFQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-15-6-3-13(4-7-15)9-10-25(21,22)12-14-5-8-17(24-2)16(11-14)18(19)20/h3-11H,12H2,1-2H3/b10-9+.
What are the key properties of 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene?
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene has a molecular weight of 363.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene is sourced from PubChem (CID 54578536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).