1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene

C14H12N2O7S — CID 133391416

IUPAC1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
SMILESCc1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-9-4-3-5-13(14(9)16(19)20)23-12-7-6-10(24(2,21)22)8-11(12)15(17)18/h3-8H,1-2H3
InChIKeyFIKNOCMAXCDMKM-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.01
Rot. Bonds5

About 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene

1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene (PubChem CID 133391416) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
PubChem CID133391416
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
SMILESCc1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-9-4-3-5-13(14(9)16(19)20)23-12-7-6-10(24(2,21)22)8-11(12)15(17)18/h3-8H,1-2H3
InChIKeyFIKNOCMAXCDMKM-UHFFFAOYSA-N
XLogP3.01
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
CID 121234928
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125464
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene?
The IUPAC name of 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene (CID 133391416) is 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene?
The canonical SMILES for 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene is Cc1cccc(Oc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene?
The InChIKey is FIKNOCMAXCDMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-9-4-3-5-13(14(9)16(19)20)23-12-7-6-10(24(2,21)22)8-11(12)15(17)18/h3-8H,1-2H3.
What are the key properties of 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene?
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene has a molecular weight of 352.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene is sourced from PubChem (CID 133391416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).