(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium

C27H33IO4S — CID 159715402

IUPAC(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium
SMILESCC(C)(C)c1ccc(OS(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C17H20I.C10H14O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-11,13H,12H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyMZJBUANKQVCQSQ-UHFFFAOYSA-M
MW580.53 g/mol
LogP3.15
Rot. Bonds6

About (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium

(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium (PubChem CID 159715402) has the molecular formula C27H33IO4S and a molecular weight of 580.53 g/mol. Its IUPAC name is (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium
PubChem CID159715402
Molecular FormulaC27H33IO4S
Molecular Weight580.53 g/mol
Exact Mass580.11
IUPAC Name(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium
SMILESCC(C)(C)c1ccc(OS(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C17H20I.C10H14O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-11,13H,12H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyMZJBUANKQVCQSQ-UHFFFAOYSA-M
XLogP3.15
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159643939
1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate
CID 157216374
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
N-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)benzenesulfonamide
CID 82723408
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
CID 138319373
1-(4-tert-butylphenyl)-3-methylsulfonylbutan-2-amine
CID 115842897
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium?
The IUPAC name of (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium (CID 159715402) is (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium is CC(C)(C)c1ccc(OS(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium?
The InChIKey is MZJBUANKQVCQSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20I.C10H14O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-11,13H,12H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium?
(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium has a molecular weight of 580.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium is sourced from PubChem (CID 159715402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).