4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene

C19H13Cl2NO5S — CID 2743856

IUPAC4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CS(=O)(=O)c2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2NO5S/c20-14-7-9-18(16(21)11-14)27-19-8-6-13(10-17(19)22(23)24)12-28(25,26)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyZMVUHPADBSBMJS-UHFFFAOYSA-N
MW438.29 g/mol
LogP5.67
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene

4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene (PubChem CID 2743856) has the molecular formula C19H13Cl2NO5S and a molecular weight of 438.29 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
PubChem CID2743856
Molecular FormulaC19H13Cl2NO5S
Molecular Weight438.29 g/mol
Exact Mass436.99
IUPAC Name4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CS(=O)(=O)c2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2NO5S/c20-14-7-9-18(16(21)11-14)27-19-8-6-13(10-17(19)22(23)24)12-28(25,26)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyZMVUHPADBSBMJS-UHFFFAOYSA-N
XLogP5.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 55.67
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

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 81151308
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene (CID 2743856) is 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(CS(=O)(=O)c2ccccc2)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene?
The InChIKey is ZMVUHPADBSBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO5S/c20-14-7-9-18(16(21)11-14)27-19-8-6-13(10-17(19)22(23)24)12-28(25,26)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene?
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene has a molecular weight of 438.29 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene is sourced from PubChem (CID 2743856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).