5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

C36H23Br2Cl5N2O7S2 — CID 159523206

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1
InChIInChI=1S/C22H16BrCl2NO3S.C14H7BrCl3NO4S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25;1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(16)3-8(15)4-10(14)17/h3-10H,12H2,1-2H3;2-5H,1H3
InChIKeyMCBJULQKJFVNSK-UHFFFAOYSA-N
MW996.79 g/mol
LogP13.09
Rot. Bonds11

About 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile (PubChem CID 159523206) has the molecular formula C36H23Br2Cl5N2O7S2 and a molecular weight of 996.79 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
PubChem CID159523206
Molecular FormulaC36H23Br2Cl5N2O7S2
Molecular Weight996.79 g/mol
Exact Mass991.78
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1
InChIInChI=1S/C22H16BrCl2NO3S.C14H7BrCl3NO4S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25;1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(16)3-8(15)4-10(14)17/h3-10H,12H2,1-2H3;2-5H,1H3
InChIKeyMCBJULQKJFVNSK-UHFFFAOYSA-N
XLogP13.09
TPSA127.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.79
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 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) is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is COc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The InChIKey is MCBJULQKJFVNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2NO3S.C14H7BrCl3NO4S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25;1-22-12-2-7(6-19)11(5-13(12)24(18,20)21)23-14-9(16)3-8(15)4-10(14)17/h3-10H,12H2,1-2H3;2-5H,1H3.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile has a molecular weight of 996.79 g/mol, XLogP of 13.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 159523206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).