5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid

C17H15I3O5S — CID 170531041

IUPAC5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(I)c(I)c1I
InChIInChI=1S/C17H15I3O5S/c1-8(2)11-7-13(9(3)6-14(11)26(22,23)24)25-17(21)10-4-5-12(18)16(20)15(10)19/h4-8H,1-3H3,(H,22,23,24)
InChIKeyGCZHHXJJJLIGJU-UHFFFAOYSA-N
MW712.08 g/mol
LogP5.40
Rot. Bonds4

About 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 170531041) has the molecular formula C17H15I3O5S and a molecular weight of 712.08 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
PubChem CID170531041
Molecular FormulaC17H15I3O5S
Molecular Weight712.08 g/mol
Exact Mass711.78
IUPAC Name5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(I)c(I)c1I
InChIInChI=1S/C17H15I3O5S/c1-8(2)11-7-13(9(3)6-14(11)26(22,23)24)25-17(21)10-4-5-12(18)16(20)15(10)19/h4-8H,1-3H3,(H,22,23,24)
InChIKeyGCZHHXJJJLIGJU-UHFFFAOYSA-N
XLogP5.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.08
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176623759
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531183
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 170530100

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid (CID 170531041) is 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(I)c(I)c1I.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is GCZHHXJJJLIGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15I3O5S/c1-8(2)11-7-13(9(3)6-14(11)26(22,23)24)25-17(21)10-4-5-12(18)16(20)15(10)19/h4-8H,1-3H3,(H,22,23,24).
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 712.08 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 170531041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).