4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid

C12H7BrCl2O4S — CID 169336953

IUPAC4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)c(Br)cc1Cl
InChIInChI=1S/C12H7BrCl2O4S/c13-9-5-10(15)12(20(16,17)18)6-11(9)19-8-3-1-7(14)2-4-8/h1-6H,(H,16,17,18)
InChIKeyGPCDRYKNPNYXGH-UHFFFAOYSA-N
MW398.06 g/mol
LogP4.79
Rot. Bonds3

About 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid

4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid (PubChem CID 169336953) has the molecular formula C12H7BrCl2O4S and a molecular weight of 398.06 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid
PubChem CID169336953
Molecular FormulaC12H7BrCl2O4S
Molecular Weight398.06 g/mol
Exact Mass395.86
IUPAC Name4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)c(Br)cc1Cl
InChIInChI=1S/C12H7BrCl2O4S/c13-9-5-10(15)12(20(16,17)18)6-11(9)19-8-3-1-7(14)2-4-8/h1-6H,(H,16,17,18)
InChIKeyGPCDRYKNPNYXGH-UHFFFAOYSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.06
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216
2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 169372336
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
4-(2,4-dichlorophenoxy)benzenesulfonamide
CID 43342686
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
2-(4-chlorophenoxy)benzenesulfonyl chloride
CID 18687924
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid?
The IUPAC name of 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid (CID 169336953) is 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid?
The canonical SMILES for 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid is O=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid?
The InChIKey is GPCDRYKNPNYXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2O4S/c13-9-5-10(15)12(20(16,17)18)6-11(9)19-8-3-1-7(14)2-4-8/h1-6H,(H,16,17,18).
What are the key properties of 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid?
4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid has a molecular weight of 398.06 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid is sourced from PubChem (CID 169336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).