sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate

C22H15N4NaO4S — CID 102267652

IUPACsodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)c3ccccc23)c1.[Na+]
InChIInChI=1S/C22H16N4O4S.Na/c27-17-10-8-15(9-11-17)23-25-21-12-13-22(20-7-2-1-6-19(20)21)26-24-16-4-3-5-18(14-16)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyJERQGCCANBFCPP-MVAKMUFYSA-M
MW454.44 g/mol
LogP2.99
Rot. Bonds5

About sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate

sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate (PubChem CID 102267652) has the molecular formula C22H15N4NaO4S and a molecular weight of 454.44 g/mol. Its IUPAC name is sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate.

Molecular Properties

Compound Namesodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
PubChem CID102267652
Molecular FormulaC22H15N4NaO4S
Molecular Weight454.44 g/mol
Exact Mass454.07
IUPAC Namesodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)c3ccccc23)c1.[Na+]
InChIInChI=1S/C22H16N4O4S.Na/c27-17-10-8-15(9-11-17)23-25-21-12-13-22(20-7-2-1-6-19(20)21)26-24-16-4-3-5-18(14-16)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;
InChIKeyJERQGCCANBFCPP-MVAKMUFYSA-M
XLogP2.99
TPSA126.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
CID 102407197
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
CID 131883437
CID 131883437
sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
CID 136917536
bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid
CID 170845267
8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
CID 147459915
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate?
The IUPAC name of sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate (CID 102267652) is sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate.
What is the SMILES notation for sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate?
The canonical SMILES for sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate is O=S(=O)(O)c1cccc(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)c3ccccc23)c1.[Na+].
What is the InChIKey of sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate?
The InChIKey is JERQGCCANBFCPP-MVAKMUFYSA-M. The full InChI is InChI=1S/C22H16N4O4S.Na/c27-17-10-8-15(9-11-17)23-25-21-12-13-22(20-7-2-1-6-19(20)21)26-24-16-4-3-5-18(14-16)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1/b25-23+,26-24+;.
What are the key properties of sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate?
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate has a molecular weight of 454.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate is sourced from PubChem (CID 102267652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).