4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C19H19IO7S — CID 170531462

IUPAC4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C19H19IO7S/c1-11(2)14-9-16(12(3)8-17(14)28(23,24)25)27-18(21)10-26-19(22)13-6-4-5-7-15(13)20/h4-9,11H,10H2,1-3H3,(H,23,24,25)
InChIKeyRSHTYQDMLORRPL-UHFFFAOYSA-N
MW518.33 g/mol
LogP3.73
Rot. Bonds6

About 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 170531462) has the molecular formula C19H19IO7S and a molecular weight of 518.33 g/mol. Its IUPAC name is 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID170531462
Molecular FormulaC19H19IO7S
Molecular Weight518.33 g/mol
Exact Mass517.99
IUPAC Name4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C19H19IO7S/c1-11(2)14-9-16(12(3)8-17(14)28(23,24)25)27-18(21)10-26-19(22)13-6-4-5-7-15(13)20/h4-9,11H,10H2,1-3H3,(H,23,24,25)
InChIKeyRSHTYQDMLORRPL-UHFFFAOYSA-N
XLogP3.73
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid
CID 176623767
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
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176623759
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531449
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531050
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 170531462) is 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)COC(=O)c1ccccc1I.
What is the InChIKey of 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is RSHTYQDMLORRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IO7S/c1-11(2)14-9-16(12(3)8-17(14)28(23,24)25)27-18(21)10-26-19(22)13-6-4-5-7-15(13)20/h4-9,11H,10H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 518.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 170531462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).