sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate

C17H11N2NaO9S2 — CID 136502137

IUPACsodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
SMILESO=C(O)c1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C17H12N2O9S2.Na/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);/q;+1/p-1/b19-18+;
InChIKeyQUWBMHATQKBBOD-LTRPLHCISA-M
MW474.40 g/mol
LogP-0.19
Rot. Bonds5

About sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate

sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate (PubChem CID 136502137) has the molecular formula C17H11N2NaO9S2 and a molecular weight of 474.40 g/mol. Its IUPAC name is sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
PubChem CID136502137
Molecular FormulaC17H11N2NaO9S2
Molecular Weight474.40 g/mol
Exact Mass473.98
IUPAC Namesodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
SMILESO=C(O)c1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C17H12N2O9S2.Na/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);/q;+1/p-1/b19-18+;
InChIKeyQUWBMHATQKBBOD-LTRPLHCISA-M
XLogP-0.19
TPSA193.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate (CID 136502137) is sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate is O=C(O)c1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate?
The InChIKey is QUWBMHATQKBBOD-LTRPLHCISA-M. The full InChI is InChI=1S/C17H12N2O9S2.Na/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate?
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate has a molecular weight of 474.40 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 136502137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).