4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid

C17H16I2O5S — CID 176623759

IUPAC4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1C(=O)Oc1ccc(I)c(I)c1
InChIInChI=1S/C17H16I2O5S/c1-9(2)12-8-13(10(3)6-16(12)25(21,22)23)17(20)24-11-4-5-14(18)15(19)7-11/h4-9H,1-3H3,(H,21,22,23)
InChIKeyJKSSITISBZBULJ-UHFFFAOYSA-N
MW586.19 g/mol
LogP4.79
Rot. Bonds4

About 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 176623759) has the molecular formula C17H16I2O5S and a molecular weight of 586.19 g/mol. Its IUPAC name is 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID176623759
Molecular FormulaC17H16I2O5S
Molecular Weight586.19 g/mol
Exact Mass585.88
IUPAC Name4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1C(=O)Oc1ccc(I)c(I)c1
InChIInChI=1S/C17H16I2O5S/c1-9(2)12-8-13(10(3)6-16(12)25(21,22)23)17(20)24-11-4-5-14(18)15(19)7-11/h4-9H,1-3H3,(H,21,22,23)
InChIKeyJKSSITISBZBULJ-UHFFFAOYSA-N
XLogP4.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
CID 170012568
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
CID 4636381

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 176623759) is 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1C(=O)Oc1ccc(I)c(I)c1.
What is the InChIKey of 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is JKSSITISBZBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2O5S/c1-9(2)12-8-13(10(3)6-16(12)25(21,22)23)17(20)24-11-4-5-14(18)15(19)7-11/h4-9H,1-3H3,(H,21,22,23).
What are the key properties of 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid?
4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 586.19 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176623759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).