4-bromo-2,6-diiodobenzenesulfonate

C6H2BrI2O3S- — CID 177131361

IUPAC4-bromo-2,6-diiodobenzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(Br)cc1I
InChIInChI=1S/C6H3BrI2O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)/p-1
InChIKeyCUHADRKYFRNJJI-UHFFFAOYSA-M
MW487.86 g/mol
LogP2.56
Rot. Bonds1

About 4-bromo-2,6-diiodobenzenesulfonate

4-bromo-2,6-diiodobenzenesulfonate (PubChem CID 177131361) has the molecular formula C6H2BrI2O3S- and a molecular weight of 487.86 g/mol. Its IUPAC name is 4-bromo-2,6-diiodobenzenesulfonate.

Molecular Properties

Compound Name4-bromo-2,6-diiodobenzenesulfonate
PubChem CID177131361
Molecular FormulaC6H2BrI2O3S-
Molecular Weight487.86 g/mol
Exact Mass486.70
IUPAC Name4-bromo-2,6-diiodobenzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(Br)cc1I
InChIInChI=1S/C6H3BrI2O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)/p-1
InChIKeyCUHADRKYFRNJJI-UHFFFAOYSA-M
XLogP2.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.86
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-6-iodobenzenesulfonamide
CID 171033063
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
CID 177132001
5-bromo-1,2,3-triiodobenzene
CID 102583151
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 177131983
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
6,7-diiodonaphthalene-2-sulfonate
CID 177131444
2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
CID 177131574
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
CID 177131653

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-diiodobenzenesulfonate?
The IUPAC name of 4-bromo-2,6-diiodobenzenesulfonate (CID 177131361) is 4-bromo-2,6-diiodobenzenesulfonate.
What is the SMILES notation for 4-bromo-2,6-diiodobenzenesulfonate?
The canonical SMILES for 4-bromo-2,6-diiodobenzenesulfonate is O=S(=O)([O-])c1c(I)cc(Br)cc1I.
What is the InChIKey of 4-bromo-2,6-diiodobenzenesulfonate?
The InChIKey is CUHADRKYFRNJJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3BrI2O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)/p-1.
What are the key properties of 4-bromo-2,6-diiodobenzenesulfonate?
4-bromo-2,6-diiodobenzenesulfonate has a molecular weight of 487.86 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).