5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride

C13H8Cl3NO6S — CID 15541442

IUPAC5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H8Cl3NO6S/c1-22-11-3-2-8(6-12(11)24(16,20)21)23-13-9(14)4-7(17(18)19)5-10(13)15/h2-6H,1H3
InChIKeyXAJWWFQUDSZFHW-UHFFFAOYSA-N
MW412.63 g/mol
LogP4.63
Rot. Bonds5

About 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride (PubChem CID 15541442) has the molecular formula C13H8Cl3NO6S and a molecular weight of 412.63 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
PubChem CID15541442
Molecular FormulaC13H8Cl3NO6S
Molecular Weight412.63 g/mol
Exact Mass410.91
IUPAC Name5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H8Cl3NO6S/c1-22-11-3-2-8(6-12(11)24(16,20)21)23-13-9(14)4-7(17(18)19)5-10(13)15/h2-6H,1H3
InChIKeyXAJWWFQUDSZFHW-UHFFFAOYSA-N
XLogP4.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.63
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

5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
CID 162198444
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride (CID 15541442) is 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride is COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride?
The InChIKey is XAJWWFQUDSZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO6S/c1-22-11-3-2-8(6-12(11)24(16,20)21)23-13-9(14)4-7(17(18)19)5-10(13)15/h2-6H,1H3.
What are the key properties of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride?
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride has a molecular weight of 412.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 15541442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).