sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate

C22H15N4NaO7S2 — CID 136502141

IUPACsodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)O)ccc34)cc2)cc1.[Na+]
InChIInChI=1S/C22H16N4O7S2.Na/c27-21-12-1-14-13-19(35(31,32)33)10-11-20(14)22(21)26-25-16-4-2-15(3-5-16)23-24-17-6-8-18(9-7-17)34(28,29)30;/h1-13,27H,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b24-23+,26-25+;
InChIKeyILTGBRCWJYLHTC-HMNSNYPBSA-M
MW534.51 g/mol
LogP2.53
Rot. Bonds6

About sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate

sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 136502141) has the molecular formula C22H15N4NaO7S2 and a molecular weight of 534.51 g/mol. Its IUPAC name is sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
PubChem CID136502141
Molecular FormulaC22H15N4NaO7S2
Molecular Weight534.51 g/mol
Exact Mass534.03
IUPAC Namesodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)O)ccc34)cc2)cc1.[Na+]
InChIInChI=1S/C22H16N4O7S2.Na/c27-21-12-1-14-13-19(35(31,32)33)10-11-20(14)22(21)26-25-16-4-2-15(3-5-16)23-24-17-6-8-18(9-7-17)34(28,29)30;/h1-13,27H,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b24-23+,26-25+;
InChIKeyILTGBRCWJYLHTC-HMNSNYPBSA-M
XLogP2.53
TPSA181.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
CID 137221884
CID 137221884
CID 170850429
CID 170850429
CID 137221760
CID 137221760
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate (CID 136502141) is sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)O)ccc34)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The InChIKey is ILTGBRCWJYLHTC-HMNSNYPBSA-M. The full InChI is InChI=1S/C22H16N4O7S2.Na/c27-21-12-1-14-13-19(35(31,32)33)10-11-20(14)22(21)26-25-16-4-2-15(3-5-16)23-24-17-6-8-18(9-7-17)34(28,29)30;/h1-13,27H,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b24-23+,26-25+;.
What are the key properties of sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 534.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 136502141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).