disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate

C16H9ClN2Na2O8S2 — CID 2724042

IUPACdisodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c(/N=N/c2ccc3c(S(=O)(=O)[O-])cccc3c2O)cc1Cl.[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyFBNOWTWLVCWGCZ-BUFQOAPZSA-L
MW502.82 g/mol
LogP-2.86
Rot. Bonds4

About disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate

disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate (PubChem CID 2724042) has the molecular formula C16H9ClN2Na2O8S2 and a molecular weight of 502.82 g/mol. Its IUPAC name is disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate
PubChem CID2724042
Molecular FormulaC16H9ClN2Na2O8S2
Molecular Weight502.82 g/mol
Exact Mass501.93
IUPAC Namedisodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c(/N=N/c2ccc3c(S(=O)(=O)[O-])cccc3c2O)cc1Cl.[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyFBNOWTWLVCWGCZ-BUFQOAPZSA-L
XLogP-2.86
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 5-2.86
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

3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride
CID 174568780
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
CID 165363118
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
sodium 4-chloronaphthalene-1-sulfonate
CID 23667684
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
5-sulfonaphthalene-1-sulfonate
CID 3517121
2-[(2-hydroxyphenyl)diazenyl]naphthalene-1,5-diol
CID 135727414

Frequently Asked Questions

What is the IUPAC name of disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate?
The IUPAC name of disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate (CID 2724042) is disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate.
What is the SMILES notation for disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate?
The canonical SMILES for disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate is O=S(=O)([O-])c1cc(O)c(/N=N/c2ccc3c(S(=O)(=O)[O-])cccc3c2O)cc1Cl.[Na+].[Na+].
What is the InChIKey of disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate?
The InChIKey is FBNOWTWLVCWGCZ-BUFQOAPZSA-L. The full InChI is InChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-18+;;.
What are the key properties of disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate?
disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate has a molecular weight of 502.82 g/mol, XLogP of -2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[(5-chloro-2-hydroxy-4-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate is sourced from PubChem (CID 2724042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).