disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate

C16H9ClN2Na2O8S2 — CID 101234625

IUPACdisodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
SMILESO=S(=O)(O)c1cc([O-])c2c([O-])c(/N=N/c3ccc(Cl)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyPFDBTXMAFWWIGE-BUFQOAPZSA-L
MW502.82 g/mol
LogP-3.44
Rot. Bonds4

About disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate

disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate (PubChem CID 101234625) has the molecular formula C16H9ClN2Na2O8S2 and a molecular weight of 502.82 g/mol. Its IUPAC name is disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate.

Molecular Properties

Compound Namedisodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
PubChem CID101234625
Molecular FormulaC16H9ClN2Na2O8S2
Molecular Weight502.82 g/mol
Exact Mass501.93
IUPAC Namedisodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
SMILESO=S(=O)(O)c1cc([O-])c2c([O-])c(/N=N/c3ccc(Cl)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyPFDBTXMAFWWIGE-BUFQOAPZSA-L
XLogP-3.44
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
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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Related Compounds

disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
CID 137221871
CID 137221871
CID 156592425
CID 156592425
disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102047005
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
5-chloro-3-[[4-[[4-[(8-chloro-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]disulfanyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 142756628

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?
The IUPAC name of disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate (CID 101234625) is disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate.
What is the SMILES notation for disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?
The canonical SMILES for disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate is O=S(=O)(O)c1cc([O-])c2c([O-])c(/N=N/c3ccc(Cl)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?
The InChIKey is PFDBTXMAFWWIGE-BUFQOAPZSA-L. The full InChI is InChI=1S/C16H11ClN2O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/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;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate has a molecular weight of 502.82 g/mol, XLogP of -3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate is sourced from PubChem (CID 101234625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).