sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate

C17H13N2NaO6S — CID 23664799

IUPACsodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate
SMILESCOc1ccc(/N=N/C2(O)C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1.[Na+]
InChIInChI=1S/C17H14N2O6S.Na/c1-25-13-5-3-12(4-6-13)18-19-17(21)15-8-7-14(26(22,23)24)10-11(15)2-9-16(17)20;/h2-10,21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;
InChIKeyUGIGSGFNEOTSMM-LTRPLHCISA-M
MW396.36 g/mol
LogP-0.87
Rot. Bonds4

About sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate

sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate (PubChem CID 23664799) has the molecular formula C17H13N2NaO6S and a molecular weight of 396.36 g/mol. Its IUPAC name is sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate
PubChem CID23664799
Molecular FormulaC17H13N2NaO6S
Molecular Weight396.36 g/mol
Exact Mass396.04
IUPAC Namesodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate
SMILESCOc1ccc(/N=N/C2(O)C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1.[Na+]
InChIInChI=1S/C17H14N2O6S.Na/c1-25-13-5-3-12(4-6-13)18-19-17(21)15-8-7-14(26(22,23)24)10-11(15)2-9-16(17)20;/h2-10,21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;
InChIKeyUGIGSGFNEOTSMM-LTRPLHCISA-M
XLogP-0.87
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate (CID 23664799) is sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate is COc1ccc(/N=N/C2(O)C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1.[Na+].
What is the InChIKey of sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate?
The InChIKey is UGIGSGFNEOTSMM-LTRPLHCISA-M. The full InChI is InChI=1S/C17H14N2O6S.Na/c1-25-13-5-3-12(4-6-13)18-19-17(21)15-8-7-14(26(22,23)24)10-11(15)2-9-16(17)20;/h2-10,21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate?
sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate has a molecular weight of 396.36 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-5-[(4-methoxyphenyl)diazenyl]-6-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 23664799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).