1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene

C13H8Cl3NO5S — CID 59982347

IUPAC1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl3NO5S/c1-23(20,21)8-5-10(15)13(11(16)6-8)22-12-3-2-7(17(18)19)4-9(12)14/h2-6H,1H3
InChIKeyPRFNULZVKPRMIZ-UHFFFAOYSA-N
MW396.64 g/mol
LogP4.75
Rot. Bonds4

About 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene

1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene (PubChem CID 59982347) has the molecular formula C13H8Cl3NO5S and a molecular weight of 396.64 g/mol. Its IUPAC name is 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
PubChem CID59982347
Molecular FormulaC13H8Cl3NO5S
Molecular Weight396.64 g/mol
Exact Mass394.92
IUPAC Name1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl3NO5S/c1-23(20,21)8-5-10(15)13(11(16)6-8)22-12-3-2-7(17(18)19)4-9(12)14/h2-6H,1H3
InChIKeyPRFNULZVKPRMIZ-UHFFFAOYSA-N
XLogP4.75
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.75
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

3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 6976469
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 59982329
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
CID 59982417
N-[3-bromo-4-(4-iodophenoxy)phenyl]-3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonamide
CID 59982364

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene?
The IUPAC name of 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene (CID 59982347) is 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene.
What is the SMILES notation for 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene?
The canonical SMILES for 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene is CS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene?
The InChIKey is PRFNULZVKPRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO5S/c1-23(20,21)8-5-10(15)13(11(16)6-8)22-12-3-2-7(17(18)19)4-9(12)14/h2-6H,1H3.
What are the key properties of 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene?
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene has a molecular weight of 396.64 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene is sourced from PubChem (CID 59982347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).