3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid

C12H8I2O6S2 — CID 171721682

IUPAC3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2I)c(I)c1
InChIInChI=1S/C12H8I2O6S2/c13-9-3-1-2-4-12(9)22(18,19)20-11-6-5-8(7-10(11)14)21(15,16)17/h1-7H,(H,15,16,17)
InChIKeyFXJFVUSRLIRPSN-UHFFFAOYSA-N
MW566.13 g/mol
LogP2.91
Rot. Bonds4

About 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid

3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 171721682) has the molecular formula C12H8I2O6S2 and a molecular weight of 566.13 g/mol. Its IUPAC name is 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid
PubChem CID171721682
Molecular FormulaC12H8I2O6S2
Molecular Weight566.13 g/mol
Exact Mass565.79
IUPAC Name3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2I)c(I)c1
InChIInChI=1S/C12H8I2O6S2/c13-9-3-1-2-4-12(9)22(18,19)20-11-6-5-8(7-10(11)14)21(15,16)17/h1-7H,(H,15,16,17)
InChIKeyFXJFVUSRLIRPSN-UHFFFAOYSA-N
XLogP2.91
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid
CID 171721679
silver 2-iodobenzenesulfonate
CID 139842284
4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639518
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810
4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168518696
(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
CID 11305230
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
indigane;4-iodobenzenesulfonic acid
CID 173230358
4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
CID 88760637
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
naphthalene-2-sulfonic acid
CID 8420

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid (CID 171721682) is 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2ccccc2I)c(I)c1.
What is the InChIKey of 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is FXJFVUSRLIRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8I2O6S2/c13-9-3-1-2-4-12(9)22(18,19)20-11-6-5-8(7-10(11)14)21(15,16)17/h1-7H,(H,15,16,17).
What are the key properties of 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid?
3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 566.13 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 171721682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).