1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene

C14H12BrClO5S2 — CID 60519600

IUPAC1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12BrClO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-12-5-3-9(16)7-11(12)15/h3-8H,1-2H3
InChIKeyBPGOQTNKCDRMSX-UHFFFAOYSA-N
MW439.74 g/mol
LogP3.70
Rot. Bonds4

About 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene

1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene (PubChem CID 60519600) has the molecular formula C14H12BrClO5S2 and a molecular weight of 439.74 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene
PubChem CID60519600
Molecular FormulaC14H12BrClO5S2
Molecular Weight439.74 g/mol
Exact Mass437.90
IUPAC Name1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12BrClO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-12-5-3-9(16)7-11(12)15/h3-8H,1-2H3
InChIKeyBPGOQTNKCDRMSX-UHFFFAOYSA-N
XLogP3.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(methylsulfonyl)phenoxy]-2-bromo-1-fluorobenzene
CID 133435000
1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
3-amino-4-(2-bromo-4-chlorophenoxy)-N-methylbenzenesulfonamide
CID 43449283
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
CID 87380843
2-bromo-4-chloro-1-(2-chlorophenoxy)benzene
CID 169336335
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 146323081
[3-bromo-4-(2-bromo-4-chlorophenoxy)phenyl]methanol
CID 114062434
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene?
The IUPAC name of 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene (CID 60519600) is 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene.
What is the SMILES notation for 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene?
The canonical SMILES for 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene is CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene?
The InChIKey is BPGOQTNKCDRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO5S2/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-12-5-3-9(16)7-11(12)15/h3-8H,1-2H3.
What are the key properties of 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene?
1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene has a molecular weight of 439.74 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene is sourced from PubChem (CID 60519600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).