4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene

C14H13NO6S — CID 163575479

IUPAC4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCOc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO6S/c1-20-11-5-8-14(13(9-11)15(16)17)21-10-3-6-12(7-4-10)22(2,18)19/h3-9H,1-2H3
InChIKeyGDCCWGLMWLCJPC-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.80
Rot. Bonds5

About 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene

4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene (PubChem CID 163575479) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
PubChem CID163575479
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
SMILESCOc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO6S/c1-20-11-5-8-14(13(9-11)15(16)17)21-10-3-6-12(7-4-10)22(2,18)19/h3-9H,1-2H3
InChIKeyGDCCWGLMWLCJPC-UHFFFAOYSA-N
XLogP2.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.80
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

4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-(4-methoxy-2-nitrophenoxy)-5-methylphenol
CID 107680500
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The IUPAC name of 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene (CID 163575479) is 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The canonical SMILES for 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene is COc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
The InChIKey is GDCCWGLMWLCJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-20-11-5-8-14(13(9-11)15(16)17)21-10-3-6-12(7-4-10)22(2,18)19/h3-9H,1-2H3.
What are the key properties of 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene?
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene has a molecular weight of 323.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 163575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).