3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate

C10H12N2O7S — CID 134878131

IUPAC3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate
SMILESCOc1ccc([N+]#N)cc1COC(C)=O.O=S(=O)([O-])O
InChIInChI=1S/C10H11N2O3.H2O4S/c1-7(13)15-6-8-5-9(12-11)3-4-10(8)14-2;1-5(2,3)4/h3-5H,6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZNPFXHILPLUGHM-UHFFFAOYSA-M
MW304.28 g/mol
LogP1.25
Rot. Bonds3

About 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate

3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate (PubChem CID 134878131) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate
PubChem CID134878131
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate
SMILESCOc1ccc([N+]#N)cc1COC(C)=O.O=S(=O)([O-])O
InChIInChI=1S/C10H11N2O3.H2O4S/c1-7(13)15-6-8-5-9(12-11)3-4-10(8)14-2;1-5(2,3)4/h3-5H,6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZNPFXHILPLUGHM-UHFFFAOYSA-M
XLogP1.25
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(acetyloxymethyl)-4-methoxybenzenediazonium
CID 134878132
[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
CID 170877335
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
CID 170883870
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
3,4-dimethoxybenzenediazonium chloride
CID 15840191
3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium
CID 134929645
2-methoxy-5-sulfobenzenediazonium
CID 134929744
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate?
The IUPAC name of 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate (CID 134878131) is 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate?
The canonical SMILES for 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate is COc1ccc([N+]#N)cc1COC(C)=O.O=S(=O)([O-])O.
What is the InChIKey of 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate?
The InChIKey is ZNPFXHILPLUGHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O3.H2O4S/c1-7(13)15-6-8-5-9(12-11)3-4-10(8)14-2;1-5(2,3)4/h3-5H,6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate?
3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate has a molecular weight of 304.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-methoxybenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 134878131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).