5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid

C13H9Cl2NO6S — CID 22344879

IUPAC5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)O
InChIInChI=1S/C13H9Cl2NO6S/c1-21-11-3-2-8(6-12(11)23(19)20)22-13-9(14)4-7(16(17)18)5-10(13)15/h2-6H,1H3,(H,19,20)
InChIKeyOJSIHXSNXHTTGR-UHFFFAOYSA-N
MW378.19 g/mol
LogP4.28
Rot. Bonds5

About 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid (PubChem CID 22344879) has the molecular formula C13H9Cl2NO6S and a molecular weight of 378.19 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
PubChem CID22344879
Molecular FormulaC13H9Cl2NO6S
Molecular Weight378.19 g/mol
Exact Mass376.95
IUPAC Name5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)O
InChIInChI=1S/C13H9Cl2NO6S/c1-21-11-3-2-8(6-12(11)23(19)20)22-13-9(14)4-7(16(17)18)5-10(13)15/h2-6H,1H3,(H,19,20)
InChIKeyOJSIHXSNXHTTGR-UHFFFAOYSA-N
XLogP4.28
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
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
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
5-(2-chloro-6-methyl-4-nitrophenoxy)-2-hydroxybenzaldehyde
CID 18614284
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
2-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
CID 102006812
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid?
The IUPAC name of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid (CID 22344879) is 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid.
What is the SMILES notation for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid?
The canonical SMILES for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid is COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)O.
What is the InChIKey of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid?
The InChIKey is OJSIHXSNXHTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO6S/c1-21-11-3-2-8(6-12(11)23(19)20)22-13-9(14)4-7(16(17)18)5-10(13)15/h2-6H,1H3,(H,19,20).
What are the key properties of 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid?
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid has a molecular weight of 378.19 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 22344879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).