[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate

C16H8Br2Cl2N2O6S2 — CID 4730139

IUPAC[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1OS(=O)(=O)c1cnc(Cl)c(Br)c1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C16H8Br2Cl2N2O6S2/c17-11-5-9(7-21-15(11)19)29(23,24)27-13-3-1-2-4-14(13)28-30(25,26)10-6-12(18)16(20)22-8-10/h1-8H
InChIKeyJKCXHGGPMDHMIS-UHFFFAOYSA-N
MW619.10 g/mol
LogP4.84
Rot. Bonds6

About [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate

[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate (PubChem CID 4730139) has the molecular formula C16H8Br2Cl2N2O6S2 and a molecular weight of 619.10 g/mol. Its IUPAC name is [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate
PubChem CID4730139
Molecular FormulaC16H8Br2Cl2N2O6S2
Molecular Weight619.10 g/mol
Exact Mass615.76
IUPAC Name[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1OS(=O)(=O)c1cnc(Cl)c(Br)c1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C16H8Br2Cl2N2O6S2/c17-11-5-9(7-21-15(11)19)29(23,24)27-13-3-1-2-4-14(13)28-30(25,26)10-6-12(18)16(20)22-8-10/h1-8H
InChIKeyJKCXHGGPMDHMIS-UHFFFAOYSA-N
XLogP4.84
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.10
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate?
The IUPAC name of [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate (CID 4730139) is [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate.
What is the SMILES notation for [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate?
The canonical SMILES for [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate is O=S(=O)(Oc1ccccc1OS(=O)(=O)c1cnc(Cl)c(Br)c1)c1cnc(Cl)c(Br)c1.
What is the InChIKey of [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate?
The InChIKey is JKCXHGGPMDHMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2Cl2N2O6S2/c17-11-5-9(7-21-15(11)19)29(23,24)27-13-3-1-2-4-14(13)28-30(25,26)10-6-12(18)16(20)22-8-10/h1-8H.
What are the key properties of [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate?
[2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate has a molecular weight of 619.10 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-6-chloro-3-pyridinyl)sulfonyloxy]phenyl] 5-bromo-6-chloropyridine-3-sulfonate is sourced from PubChem (CID 4730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).