sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate

C22H16N3NaO4S — CID 135488966

IUPACsodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)[O-])cc12.[Na+]
InChIInChI=1S/C22H17N3O4S.Na/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15;/h1-13,26H,23H2,(H,27,28,29);/q;+1/p-1/b25-24+;
InChIKeyIKGWSKUMUVVHGJ-QREUMGABSA-M
MW441.44 g/mol
LogP2.12
Rot. Bonds4

About sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate

sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 135488966) has the molecular formula C22H16N3NaO4S and a molecular weight of 441.44 g/mol. Its IUPAC name is sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID135488966
Molecular FormulaC22H16N3NaO4S
Molecular Weight441.44 g/mol
Exact Mass441.08
IUPAC Namesodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)[O-])cc12.[Na+]
InChIInChI=1S/C22H17N3O4S.Na/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15;/h1-13,26H,23H2,(H,27,28,29);/q;+1/p-1/b25-24+;
InChIKeyIKGWSKUMUVVHGJ-QREUMGABSA-M
XLogP2.12
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.12
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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Related Compounds

disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
tetrasodium;5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 102532596
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
3-[(4-amino-6-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 162662188
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995

Frequently Asked Questions

What is the IUPAC name of sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 135488966) is sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate is Nc1ccc(/N=N/c2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)[O-])cc12.[Na+].
What is the InChIKey of sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is IKGWSKUMUVVHGJ-QREUMGABSA-M. The full InChI is InChI=1S/C22H17N3O4S.Na/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15;/h1-13,26H,23H2,(H,27,28,29);/q;+1/p-1/b25-24+;.
What are the key properties of sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate?
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 441.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135488966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).