1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate

C18H22IO4S- — CID 157216374

IUPAC1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate
SMILESCCC(C)(C)c1ccc(I)cc1.Cc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15I.C7H8O4S/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-6-2-4-7(5-3-6)11-12(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyASLSGOOWGRJLRF-UHFFFAOYSA-M
MW461.34 g/mol
LogP4.81
Rot. Bonds4

About 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate

1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate (PubChem CID 157216374) has the molecular formula C18H22IO4S- and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate.

Molecular Properties

Compound Name1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate
PubChem CID157216374
Molecular FormulaC18H22IO4S-
Molecular Weight461.34 g/mol
Exact Mass461.03
IUPAC Name1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate
SMILESCCC(C)(C)c1ccc(I)cc1.Cc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15I.C7H8O4S/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-6-2-4-7(5-3-6)11-12(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyASLSGOOWGRJLRF-UHFFFAOYSA-M
XLogP4.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate?
The IUPAC name of 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate (CID 157216374) is 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate.
What is the SMILES notation for 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate?
The canonical SMILES for 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate is CCC(C)(C)c1ccc(I)cc1.Cc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate?
The InChIKey is ASLSGOOWGRJLRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15I.C7H8O4S/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-6-2-4-7(5-3-6)11-12(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate?
1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate has a molecular weight of 461.34 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(2-methylbutan-2-yl)benzene;(4-methylphenyl) sulfate is sourced from PubChem (CID 157216374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).