4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate

C21H22IO7S- — CID 170531050

IUPAC4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)CCCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C21H23IO7S/c1-13(2)17-12-18(14(3)11-19(17)30(25,26)27)29-20(23)5-4-10-28-21(24)15-6-8-16(22)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,26,27)/p-1
InChIKeyVJMBFHKRHBQDDV-UHFFFAOYSA-M
MW545.37 g/mol
LogP4.17
Rot. Bonds8

About 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate

4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 170531050) has the molecular formula C21H22IO7S- and a molecular weight of 545.37 g/mol. Its IUPAC name is 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID170531050
Molecular FormulaC21H22IO7S-
Molecular Weight545.37 g/mol
Exact Mass545.01
IUPAC Name4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)CCCOC(=O)c1ccc(I)cc1
InChIInChI=1S/C21H23IO7S/c1-13(2)17-12-18(14(3)11-19(17)30(25,26)27)29-20(23)5-4-10-28-21(24)15-6-8-16(22)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,26,27)/p-1
InChIKeyVJMBFHKRHBQDDV-UHFFFAOYSA-M
XLogP4.17
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
4-[2-(2-fluoro-4-hydroxy-6-iodophenoxy)acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170531449
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
CID 176636680
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
hexadecyl 4-iodobenzoate
CID 68623259
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 176879737
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate (CID 170531050) is 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)CCCOC(=O)c1ccc(I)cc1.
What is the InChIKey of 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is VJMBFHKRHBQDDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23IO7S/c1-13(2)17-12-18(14(3)11-19(17)30(25,26)27)29-20(23)5-4-10-28-21(24)15-6-8-16(22)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,26,27)/p-1.
What are the key properties of 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate?
4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 545.37 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-iodobenzoyl)oxybutanoyloxy]-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 170531050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).