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

C14H7BrCl3NO4S — CID 158801953

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H7BrCl3NO4S/c1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(16)3-8(15)4-10(14)17/h2-5H,1H3
InChIKeyCXSMFURWSZJNCD-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.36
Rot. Bonds4

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

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride (PubChem CID 158801953) has the molecular formula C14H7BrCl3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
PubChem CID158801953
Molecular FormulaC14H7BrCl3NO4S
Molecular Weight471.54 g/mol
Exact Mass468.83
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H7BrCl3NO4S/c1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(16)3-8(15)4-10(14)17/h2-5H,1H3
InChIKeyCXSMFURWSZJNCD-UHFFFAOYSA-N
XLogP5.36
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide
CID 158801954
2-(4-Bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
CID 158801955
5-(4-Bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
CID 159523206
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide
CID 166661857
5-(4-Bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfinyl chloride
CID 166661887

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride (CID 158801953) is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride is COc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride?
The InChIKey is CXSMFURWSZJNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3NO4S/c1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(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-methoxybenzenesulfonyl chloride?
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride has a molecular weight of 471.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 158801953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).