(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate

C27H39IO4S — CID 159643939

IUPAC(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C17H20I.C10H20O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-11,13H,12H2,1-3H3;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyMQSCTSVPYCQIBS-UHFFFAOYSA-M
MW586.58 g/mol
LogP3.25
Rot. Bonds7

About (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate

(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate (PubChem CID 159643939) has the molecular formula C27H39IO4S and a molecular weight of 586.58 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
PubChem CID159643939
Molecular FormulaC27H39IO4S
Molecular Weight586.58 g/mol
Exact Mass586.16
IUPAC Name(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C17H20I.C10H20O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-11,13H,12H2,1-3H3;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyMQSCTSVPYCQIBS-UHFFFAOYSA-M
XLogP3.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 53.25
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

(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
(4-tert-butylphenyl) sulfate;(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium
CID 159715402
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 178071017
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4177280
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
4-methyl-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]benzenesulfonamide
CID 164677819
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The IUPAC name of (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate (CID 159643939) is (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate.
What is the SMILES notation for (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The canonical SMILES for (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate is CC1CCC(C(C)C)C(OS(=O)(=O)[O-])C1.Cc1ccc([I+]c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
The InChIKey is MQSCTSVPYCQIBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20I.C10H20O4S/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-11,13H,12H2,1-3H3;7-10H,4-6H2,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate?
(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate has a molecular weight of 586.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate is sourced from PubChem (CID 159643939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).