sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

C22H14Cl2N3NaO5S — CID 101114729

IUPACsodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1/N=N/c1cc(Cl)ccc1Oc1ccccc1Cl.[Na+]
InChIInChI=1S/C22H15Cl2N3O5S.Na/c23-13-6-8-20(32-19-4-2-1-3-15(19)24)17(10-13)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22;/h1-11,28H,25H2,(H,29,30,31);/q;+1/p-1/b27-26+;
InChIKeyFDVVINSONWRBSI-JGUILPGDSA-M
MW526.33 g/mol
LogP3.26
Rot. Bonds5

About sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate

sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 101114729) has the molecular formula C22H14Cl2N3NaO5S and a molecular weight of 526.33 g/mol. Its IUPAC name is sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namesodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
PubChem CID101114729
Molecular FormulaC22H14Cl2N3NaO5S
Molecular Weight526.33 g/mol
Exact Mass524.99
IUPAC Namesodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1/N=N/c1cc(Cl)ccc1Oc1ccccc1Cl.[Na+]
InChIInChI=1S/C22H15Cl2N3O5S.Na/c23-13-6-8-20(32-19-4-2-1-3-15(19)24)17(10-13)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22;/h1-11,28H,25H2,(H,29,30,31);/q;+1/p-1/b27-26+;
InChIKeyFDVVINSONWRBSI-JGUILPGDSA-M
XLogP3.26
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The IUPAC name of sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate (CID 101114729) is sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate.
What is the SMILES notation for sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The canonical SMILES for sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is Nc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1/N=N/c1cc(Cl)ccc1Oc1ccccc1Cl.[Na+].
What is the InChIKey of sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The InChIKey is FDVVINSONWRBSI-JGUILPGDSA-M. The full InChI is InChI=1S/C22H15Cl2N3O5S.Na/c23-13-6-8-20(32-19-4-2-1-3-15(19)24)17(10-13)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22;/h1-11,28H,25H2,(H,29,30,31);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 526.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 101114729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).