2,4,6-triiodo-3,5-dimethylbenzenesulfonate

C8H6I3O3S- — CID 177131634

IUPAC2,4,6-triiodo-3,5-dimethylbenzenesulfonate
SMILESCc1c(I)c(C)c(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C8H7I3O3S/c1-3-5(9)4(2)7(11)8(6(3)10)15(12,13)14/h1-2H3,(H,12,13,14)/p-1
InChIKeyTXASTCIGIDHGJE-UHFFFAOYSA-M
MW562.91 g/mol
LogP3.02
Rot. Bonds1

About 2,4,6-triiodo-3,5-dimethylbenzenesulfonate

2,4,6-triiodo-3,5-dimethylbenzenesulfonate (PubChem CID 177131634) has the molecular formula C8H6I3O3S- and a molecular weight of 562.91 g/mol. Its IUPAC name is 2,4,6-triiodo-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name2,4,6-triiodo-3,5-dimethylbenzenesulfonate
PubChem CID177131634
Molecular FormulaC8H6I3O3S-
Molecular Weight562.91 g/mol
Exact Mass562.72
IUPAC Name2,4,6-triiodo-3,5-dimethylbenzenesulfonate
SMILESCc1c(I)c(C)c(I)c(S(=O)(=O)[O-])c1I
InChIInChI=1S/C8H7I3O3S/c1-3-5(9)4(2)7(11)8(6(3)10)15(12,13)14/h1-2H3,(H,12,13,14)/p-1
InChIKeyTXASTCIGIDHGJE-UHFFFAOYSA-M
XLogP3.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.91
LogP ≤ 53.02
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

lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
2,6-dimethylbenzenesulfonate
CID 3015432
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
4-bromo-2,6-diiodobenzenesulfonate
CID 177131361
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 157371741
tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate
CID 158936381
potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate
CID 20826281
octacosacopper;pentasulfate
CID 173053964
sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
CID 175140933
2,4,6-triiodo-3-(2-methoxyethoxy)benzenesulfonate
CID 177131653
hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-3,5-dimethylbenzenesulfonate?
The IUPAC name of 2,4,6-triiodo-3,5-dimethylbenzenesulfonate (CID 177131634) is 2,4,6-triiodo-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for 2,4,6-triiodo-3,5-dimethylbenzenesulfonate?
The canonical SMILES for 2,4,6-triiodo-3,5-dimethylbenzenesulfonate is Cc1c(I)c(C)c(I)c(S(=O)(=O)[O-])c1I.
What is the InChIKey of 2,4,6-triiodo-3,5-dimethylbenzenesulfonate?
The InChIKey is TXASTCIGIDHGJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7I3O3S/c1-3-5(9)4(2)7(11)8(6(3)10)15(12,13)14/h1-2H3,(H,12,13,14)/p-1.
What are the key properties of 2,4,6-triiodo-3,5-dimethylbenzenesulfonate?
2,4,6-triiodo-3,5-dimethylbenzenesulfonate has a molecular weight of 562.91 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 177131634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).