(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate

C12H5Br4ClO3S — CID 154189341

IUPAC(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)c(Br)c(Cl)c(Br)c1Br)c1ccccc1
InChIInChI=1S/C12H5Br4ClO3S/c13-7-9(15)12(10(16)8(14)11(7)17)20-21(18,19)6-4-2-1-3-5-6/h1-5H
InChIKeyJNSAWHCWOBUYGO-UHFFFAOYSA-N
MW584.31 g/mol
LogP6.16
Rot. Bonds3

About (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate

(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate (PubChem CID 154189341) has the molecular formula C12H5Br4ClO3S and a molecular weight of 584.31 g/mol. Its IUPAC name is (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate.

Molecular Properties

Compound Name(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate
PubChem CID154189341
Molecular FormulaC12H5Br4ClO3S
Molecular Weight584.31 g/mol
Exact Mass579.64
IUPAC Name(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)c(Br)c(Cl)c(Br)c1Br)c1ccccc1
InChIInChI=1S/C12H5Br4ClO3S/c13-7-9(15)12(10(16)8(14)11(7)17)20-21(18,19)6-4-2-1-3-5-6/h1-5H
InChIKeyJNSAWHCWOBUYGO-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate?
The IUPAC name of (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate (CID 154189341) is (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate.
What is the SMILES notation for (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate?
The canonical SMILES for (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate is O=S(=O)(Oc1c(Br)c(Br)c(Cl)c(Br)c1Br)c1ccccc1.
What is the InChIKey of (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate?
The InChIKey is JNSAWHCWOBUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br4ClO3S/c13-7-9(15)12(10(16)8(14)11(7)17)20-21(18,19)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate?
(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate has a molecular weight of 584.31 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate is sourced from PubChem (CID 154189341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).