5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate

C8H7ClN2O6S — CID 11119972

IUPAC5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate
SMILESCOC(=O)c1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C8H6ClN2O2.H2O4S/c1-13-8(12)6-3-2-5(9)4-7(6)11-10;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyUVXJTFHSMKFVNG-UHFFFAOYSA-M
MW294.67 g/mol
LogP1.62
Rot. Bonds1

About 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate

5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate (PubChem CID 11119972) has the molecular formula C8H7ClN2O6S and a molecular weight of 294.67 g/mol. Its IUPAC name is 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate
PubChem CID11119972
Molecular FormulaC8H7ClN2O6S
Molecular Weight294.67 g/mol
Exact Mass293.97
IUPAC Name5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate
SMILESCOC(=O)c1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C8H6ClN2O2.H2O4S/c1-13-8(12)6-3-2-5(9)4-7(6)11-10;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyUVXJTFHSMKFVNG-UHFFFAOYSA-M
XLogP1.62
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
CID 158790504
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
(5-chloro-2-methoxycarbonylphenoxy)boronic acid
CID 142796908

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate?
The IUPAC name of 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate (CID 11119972) is 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate?
The canonical SMILES for 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate is COC(=O)c1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])O.
What is the InChIKey of 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate?
The InChIKey is UVXJTFHSMKFVNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6ClN2O2.H2O4S/c1-13-8(12)6-3-2-5(9)4-7(6)11-10;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate?
5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate has a molecular weight of 294.67 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxycarbonylbenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 11119972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).