5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride

C27H19Br2Cl5O8S2 — CID 162198444

IUPAC5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(C)(=O)=O
InChIInChI=1S/C14H11BrCl2O4S.C13H8BrCl3O4S/c1-20-12-4-3-9(7-13(12)22(2,18)19)21-14-10(16)5-8(15)6-11(14)17;1-20-11-3-2-8(6-12(11)22(17,18)19)21-13-9(15)4-7(14)5-10(13)16/h3-7H,1-2H3;2-6H,1H3
InChIKeyZRGKDOLVYNEACF-UHFFFAOYSA-N
MW872.65 g/mol
LogP10.44
Rot. Bonds8

About 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride

5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride (PubChem CID 162198444) has the molecular formula C27H19Br2Cl5O8S2 and a molecular weight of 872.65 g/mol. Its IUPAC name is 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
PubChem CID162198444
Molecular FormulaC27H19Br2Cl5O8S2
Molecular Weight872.65 g/mol
Exact Mass867.73
IUPAC Name5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(C)(=O)=O
InChIInChI=1S/C14H11BrCl2O4S.C13H8BrCl3O4S/c1-20-12-4-3-9(7-13(12)22(2,18)19)21-14-10(16)5-8(15)6-11(14)17;1-20-11-3-2-8(6-12(11)22(17,18)19)21-13-9(15)4-7(14)5-10(13)16/h3-7H,1-2H3;2-6H,1H3
InChIKeyZRGKDOLVYNEACF-UHFFFAOYSA-N
XLogP10.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.65
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-2-methoxybenzenesulfonyl chloride
CID 158801953
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;tribromoborane
CID 158132986
5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]-N-[1-(methylsulfonylmethyl)cyclopropyl]benzenesulfonamide
CID 157490354
N-(4-bromo-2-chlorophenyl)-2,5-dimethoxybenzenesulfonamide
CID 7938341
5-bromo-2-(4-bromophenoxy)benzenesulfonyl chloride
CID 86023753
5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
CID 158747062
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 162457618
5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 24786094

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride (CID 162198444) is 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride is COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(C)(=O)=O.
What is the InChIKey of 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride?
The InChIKey is ZRGKDOLVYNEACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2O4S.C13H8BrCl3O4S/c1-20-12-4-3-9(7-13(12)22(2,18)19)21-14-10(16)5-8(15)6-11(14)17;1-20-11-3-2-8(6-12(11)22(17,18)19)21-13-9(15)4-7(14)5-10(13)16/h3-7H,1-2H3;2-6H,1H3.
What are the key properties of 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride?
5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride has a molecular weight of 872.65 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 162198444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).