1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene

C18H20IO6S- — CID 162086962

IUPAC1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene
SMILESCC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13I.C8H8O6S/c1-10(2,3)8-4-6-9(11)7-5-8;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h4-7H,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1
InChIKeyZDCCXUCOCQOEJR-UHFFFAOYSA-M
MW491.32 g/mol
LogP3.98
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene

1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene (PubChem CID 162086962) has the molecular formula C18H20IO6S- and a molecular weight of 491.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene
PubChem CID162086962
Molecular FormulaC18H20IO6S-
Molecular Weight491.32 g/mol
Exact Mass491.00
IUPAC Name1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene
SMILESCC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13I.C8H8O6S/c1-10(2,3)8-4-6-9(11)7-5-8;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h4-7H,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1
InChIKeyZDCCXUCOCQOEJR-UHFFFAOYSA-M
XLogP3.98
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene
CID 159857736
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene (CID 162086962) is 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene is CC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene?
The InChIKey is ZDCCXUCOCQOEJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13I.C8H8O6S/c1-10(2,3)8-4-6-9(11)7-5-8;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h4-7H,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene?
1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene has a molecular weight of 491.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene is sourced from PubChem (CID 162086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).