chlorobenzene;methyl hydrogen sulfate;pyridazine

C11H13ClN2O4S — CID 161234770

IUPACchlorobenzene;methyl hydrogen sulfate;pyridazine
SMILESCOS(=O)(=O)O.Clc1ccccc1.c1ccnnc1
InChIInChI=1S/C6H5Cl.C4H4N2.CH4O4S/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5-6(2,3)4/h1-5H;1-4H;1H3,(H,2,3,4)
InChIKeyUZFNPSUREVOGHV-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.25
Rot. Bonds1

About chlorobenzene;methyl hydrogen sulfate;pyridazine

chlorobenzene;methyl hydrogen sulfate;pyridazine (PubChem CID 161234770) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is chlorobenzene;methyl hydrogen sulfate;pyridazine.

Molecular Properties

Compound Namechlorobenzene;methyl hydrogen sulfate;pyridazine
PubChem CID161234770
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Namechlorobenzene;methyl hydrogen sulfate;pyridazine
SMILESCOS(=O)(=O)O.Clc1ccccc1.c1ccnnc1
InChIInChI=1S/C6H5Cl.C4H4N2.CH4O4S/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5-6(2,3)4/h1-5H;1-4H;1H3,(H,2,3,4)
InChIKeyUZFNPSUREVOGHV-UHFFFAOYSA-N
XLogP2.25
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 20549646
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CID 70097834
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CID 173117668
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CID 22400294
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CID 159657667
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CID 157270090
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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;methyl hydrogen sulfate;pyridazine?
The IUPAC name of chlorobenzene;methyl hydrogen sulfate;pyridazine (CID 161234770) is chlorobenzene;methyl hydrogen sulfate;pyridazine.
What is the SMILES notation for chlorobenzene;methyl hydrogen sulfate;pyridazine?
The canonical SMILES for chlorobenzene;methyl hydrogen sulfate;pyridazine is COS(=O)(=O)O.Clc1ccccc1.c1ccnnc1.
What is the InChIKey of chlorobenzene;methyl hydrogen sulfate;pyridazine?
The InChIKey is UZFNPSUREVOGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C4H4N2.CH4O4S/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5-6(2,3)4/h1-5H;1-4H;1H3,(H,2,3,4).
What are the key properties of chlorobenzene;methyl hydrogen sulfate;pyridazine?
chlorobenzene;methyl hydrogen sulfate;pyridazine has a molecular weight of 304.76 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;methyl hydrogen sulfate;pyridazine is sourced from PubChem (CID 161234770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).