2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate

C16H18N2O7S — CID 86032613

IUPAC2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate
SMILESCCOc1cc(Oc2ccccc2)c(OCC)cc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C16H17N2O3.H2O4S/c1-3-19-14-11-16(21-12-8-6-5-7-9-12)15(20-4-2)10-13(14)18-17;1-5(2,3)4/h5-11H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBSXJKRUGGVXZAE-UHFFFAOYSA-M
MW382.39 g/mol
LogP3.77
Rot. Bonds6

About 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate

2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate (PubChem CID 86032613) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate
PubChem CID86032613
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate
SMILESCCOc1cc(Oc2ccccc2)c(OCC)cc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C16H17N2O3.H2O4S/c1-3-19-14-11-16(21-12-8-6-5-7-9-12)15(20-4-2)10-13(14)18-17;1-5(2,3)4/h5-11H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBSXJKRUGGVXZAE-UHFFFAOYSA-M
XLogP3.77
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.77
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

bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate
CID 87876029
4-(dibenzoylamino)-2,5-diethoxybenzenediazonium
CID 21118135
4-[(4-diazonio-2,5-diethoxyphenyl)-phenylmethyl]-2,5-diethoxybenzenediazonium
CID 3343157
5-methyl-2-phenoxybenzenediazonium
CID 10399706
2-ethoxy-5-phenoxybenzenesulfonamide
CID 155234436
4-(benzylamino)-2,5-diethoxybenzenediazonium chloride
CID 21441178
4-benzamido-2,5-diethoxybenzenediazonium;dichlorozinc;chloride
CID 133108940
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
4-ethoxy-5-phenoxypyridine-2-carbonitrile
CID 138674806
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzenesulfonamide
CID 93486755
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171

Frequently Asked Questions

What is the IUPAC name of 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate?
The IUPAC name of 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate (CID 86032613) is 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate?
The canonical SMILES for 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate is CCOc1cc(Oc2ccccc2)c(OCC)cc1[N+]#N.O=S(=O)([O-])O.
What is the InChIKey of 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate?
The InChIKey is BSXJKRUGGVXZAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2O3.H2O4S/c1-3-19-14-11-16(21-12-8-6-5-7-9-12)15(20-4-2)10-13(14)18-17;1-5(2,3)4/h5-11H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate?
2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate has a molecular weight of 382.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 86032613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).