5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate

C16H14I3O6S2- — CID 176636680

IUPAC5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H15I3O6S2/c1-8(2)11-7-13(9(3)4-14(11)26(20,21)22)25-27(23,24)15-6-10(17)5-12(18)16(15)19/h4-8H,1-3H3,(H,20,21,22)/p-1
InChIKeyKDIFOINXLNOKCL-UHFFFAOYSA-M
MW747.13 g/mol
LogP4.60
Rot. Bonds5

About 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate

5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate (PubChem CID 176636680) has the molecular formula C16H14I3O6S2- and a molecular weight of 747.13 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
PubChem CID176636680
Molecular FormulaC16H14I3O6S2-
Molecular Weight747.13 g/mol
Exact Mass746.74
IUPAC Name5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H15I3O6S2/c1-8(2)11-7-13(9(3)4-14(11)26(20,21)22)25-27(23,24)15-6-10(17)5-12(18)16(15)19/h4-8H,1-3H3,(H,20,21,22)/p-1
InChIKeyKDIFOINXLNOKCL-UHFFFAOYSA-M
XLogP4.60
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.13
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
CID 4609054
5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
CID 170531296
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
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
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate (CID 176636680) is 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate?
The InChIKey is KDIFOINXLNOKCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15I3O6S2/c1-8(2)11-7-13(9(3)4-14(11)26(20,21)22)25-27(23,24)15-6-10(17)5-12(18)16(15)19/h4-8H,1-3H3,(H,20,21,22)/p-1.
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate?
5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate has a molecular weight of 747.13 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-(2,3,5-triiodophenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176636680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).