1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene

C13H9Cl2NO5S — CID 514866

IUPAC1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9Cl2NO5S/c1-22(19,20)9-3-5-13(12(7-9)16(17)18)21-8-2-4-10(14)11(15)6-8/h2-7H,1H3
InChIKeySHDQPHBWYJOEAV-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.10
Rot. Bonds4

About 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene

1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene (PubChem CID 514866) has the molecular formula C13H9Cl2NO5S and a molecular weight of 362.19 g/mol. Its IUPAC name is 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
PubChem CID514866
Molecular FormulaC13H9Cl2NO5S
Molecular Weight362.19 g/mol
Exact Mass360.96
IUPAC Name1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9Cl2NO5S/c1-22(19,20)9-3-5-13(12(7-9)16(17)18)21-8-2-4-10(14)11(15)6-8/h2-7H,1H3
InChIKeySHDQPHBWYJOEAV-UHFFFAOYSA-N
XLogP4.10
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.10
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

4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
CID 9281906
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345
2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451171
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene?
The IUPAC name of 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene (CID 514866) is 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene.
What is the SMILES notation for 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene?
The canonical SMILES for 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene is CS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene?
The InChIKey is SHDQPHBWYJOEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO5S/c1-22(19,20)9-3-5-13(12(7-9)16(17)18)21-8-2-4-10(14)11(15)6-8/h2-7H,1H3.
What are the key properties of 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene?
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene has a molecular weight of 362.19 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene is sourced from PubChem (CID 514866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).