5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate

C13H8BrCl2O4S- — CID 162457630

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)[O-]
InChIInChI=1S/C13H9BrCl2O4S/c1-19-11-3-2-8(6-12(11)21(17)18)20-13-9(15)4-7(14)5-10(13)16/h2-6H,1H3,(H,17,18)/p-1
InChIKeyNJTQEQWOVHWVRO-UHFFFAOYSA-M
MW411.08 g/mol
LogP4.79
Rot. Bonds4

About 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate

5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate (PubChem CID 162457630) has the molecular formula C13H8BrCl2O4S- and a molecular weight of 411.08 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
PubChem CID162457630
Molecular FormulaC13H8BrCl2O4S-
Molecular Weight411.08 g/mol
Exact Mass408.87
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)[O-]
InChIInChI=1S/C13H9BrCl2O4S/c1-19-11-3-2-8(6-12(11)21(17)18)20-13-9(15)4-7(14)5-10(13)16/h2-6H,1H3,(H,17,18)/p-1
InChIKeyNJTQEQWOVHWVRO-UHFFFAOYSA-M
XLogP4.79
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate (CID 162457630) is 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate is COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)[O-].
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate?
The InChIKey is NJTQEQWOVHWVRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9BrCl2O4S/c1-19-11-3-2-8(6-12(11)21(17)18)20-13-9(15)4-7(14)5-10(13)16/h2-6H,1H3,(H,17,18)/p-1.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate?
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate has a molecular weight of 411.08 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate is sourced from PubChem (CID 162457630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).