2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate

C17H18ClN3O4S — CID 19777748

IUPAC2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#[N+]c1c(Cl)cccc1N1CCOCC1
InChIInChI=1S/C10H11ClN3O.C7H8O3S/c11-8-2-1-3-9(10(8)13-12)14-4-6-15-7-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4-7H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMZOZIWJFBRHCHH-UHFFFAOYSA-M
MW395.87 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate

2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate (PubChem CID 19777748) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate
PubChem CID19777748
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#[N+]c1c(Cl)cccc1N1CCOCC1
InChIInChI=1S/C10H11ClN3O.C7H8O3S/c11-8-2-1-3-9(10(8)13-12)14-4-6-15-7-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4-7H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMZOZIWJFBRHCHH-UHFFFAOYSA-M
XLogP3.56
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate?
The IUPAC name of 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate (CID 19777748) is 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate?
The canonical SMILES for 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.N#[N+]c1c(Cl)cccc1N1CCOCC1.
What is the InChIKey of 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate?
The InChIKey is MZOZIWJFBRHCHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClN3O.C7H8O3S/c11-8-2-1-3-9(10(8)13-12)14-4-6-15-7-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4-7H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate?
2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate has a molecular weight of 395.87 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-morpholin-4-ylbenzenediazonium;4-methylbenzenesulfonate is sourced from PubChem (CID 19777748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).