1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene

C14H13NO6S — CID 66999029

IUPAC1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
SMILESCOc1ccccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO6S/c1-20-13-5-3-4-6-14(13)21-12-8-7-10(22(2,18)19)9-11(12)15(16)17/h3-9H,1-2H3
InChIKeyMYQCQDVBGXITPW-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.80
Rot. Bonds5

About 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene

1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene (PubChem CID 66999029) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
PubChem CID66999029
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
SMILESCOc1ccccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO6S/c1-20-13-5-3-4-6-14(13)21-12-8-7-10(22(2,18)19)9-11(12)15(16)17/h3-9H,1-2H3
InChIKeyMYQCQDVBGXITPW-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

1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene (CID 66999029) is 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene is COc1ccccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is MYQCQDVBGXITPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-20-13-5-3-4-6-14(13)21-12-8-7-10(22(2,18)19)9-11(12)15(16)17/h3-9H,1-2H3.
What are the key properties of 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene?
1-(2-methoxyphenoxy)-4-methylsulfonyl-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 1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 66999029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).