5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride

C14H7BrCl3NO3S — CID 166661887

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)Cl
InChIInChI=1S/C14H7BrCl3NO3S/c1-21-12-2-7(6-19)11(5-13(12)23(18)20)22-14-9(16)3-8(15)4-10(14)17/h2-5H,1H3
InChIKeyXPWFHRBEJWHOGN-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.69
Rot. Bonds4

About 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride (PubChem CID 166661887) has the molecular formula C14H7BrCl3NO3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride
PubChem CID166661887
Molecular FormulaC14H7BrCl3NO3S
Molecular Weight455.54 g/mol
Exact Mass452.84
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)Cl
InChIInChI=1S/C14H7BrCl3NO3S/c1-21-12-2-7(6-19)11(5-13(12)23(18)20)22-14-9(16)3-8(15)4-10(14)17/h2-5H,1H3
InChIKeyXPWFHRBEJWHOGN-UHFFFAOYSA-N
XLogP5.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride (CID 166661887) is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride is COc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)Cl.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride?
The InChIKey is XPWFHRBEJWHOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3NO3S/c1-21-12-2-7(6-19)11(5-13(12)23(18)20)22-14-9(16)3-8(15)4-10(14)17/h2-5H,1H3.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride?
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride has a molecular weight of 455.54 g/mol, XLogP of 5.69, 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)-4-cyano-2-methoxybenzenesulfinyl chloride is sourced from PubChem (CID 166661887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).