1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene

C19H22IO6S- — CID 159857736

IUPAC1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15I.C8H8O6S/c1-4-11(2,3)9-5-7-10(12)8-6-9;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h5-8H,4H2,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1
InChIKeyNQSYIWHBXAORNG-UHFFFAOYSA-M
MW505.35 g/mol
LogP4.37
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene

1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene (PubChem CID 159857736) has the molecular formula C19H22IO6S- and a molecular weight of 505.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene
PubChem CID159857736
Molecular FormulaC19H22IO6S-
Molecular Weight505.35 g/mol
Exact Mass505.02
IUPAC Name1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15I.C8H8O6S/c1-4-11(2,3)9-5-7-10(12)8-6-9;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h5-8H,4H2,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1
InChIKeyNQSYIWHBXAORNG-UHFFFAOYSA-M
XLogP4.37
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.37
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-tert-butyl-4-iodobenzene
CID 162086962
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3861859
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
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)-N-methylazetidin-3-amine
CID 66188232
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene (CID 159857736) is 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(I)cc1.O=S(=O)([O-])OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene?
The InChIKey is NQSYIWHBXAORNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15I.C8H8O6S/c1-4-11(2,3)9-5-7-10(12)8-6-9;9-15(10,11)14-4-6-1-2-7-8(3-6)13-5-12-7/h5-8H,4H2,1-3H3;1-3H,4-5H2,(H,9,10,11)/p-1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene?
1,3-benzodioxol-5-ylmethyl sulfate;1-iodo-4-(2-methylbutan-2-yl)benzene has a molecular weight of 505.35 g/mol, XLogP of 4.37, 5 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-iodo-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 159857736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).