disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate

C18H12N4Na2O8S2 — CID 170853658

IUPACdisodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b21-19+,22-20+;;
InChIKeyROCXWHFNRMIAKN-JXYRNBIZSA-L
MW522.43 g/mol
LogP-2.54
Rot. Bonds6

About disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate

disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 170853658) has the molecular formula C18H12N4Na2O8S2 and a molecular weight of 522.43 g/mol. Its IUPAC name is disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
PubChem CID170853658
Molecular FormulaC18H12N4Na2O8S2
Molecular Weight522.43 g/mol
Exact Mass521.99
IUPAC Namedisodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b21-19+,22-20+;;
InChIKeyROCXWHFNRMIAKN-JXYRNBIZSA-L
XLogP-2.54
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 5-2.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

C.I. Acid Orange 6
CID 2728027
4-[2-(2,4-Dihydroxyphenyl)diazenyl]benzenesulfonic acid
CID 11035
Benzenesulfonic acid, 3-[2-(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-
CID 76216
Sodium 3-((2,4-dihydroxyphenyl)azo)-4-hydroxybenzenesulphonate
CID 135666390
Chrysoine
CID 135436535
Benzenesulfonic acid, 4-[2-[2,4-dihydroxy-5-[2-[4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-, sodium salt (1:2)
CID 172480
Ferrate(1-), (3-(2-(2-(hydroxy-kappaO)-4-hydroxy-5-(2-(4-nitro-2-sulfophenyl)diazenyl)phenyl)diazenyl-kappaN1)-2-(hydroxy-kappaO)-5-nitrobenzenesulfonato(4-))-, sodium (1:1)
CID 135666551
Sodium [3-[[3-[(3-amino-4-nitrophenyl)azo]-2,4-dihydroxyphenyl]azo]-4-hydroxybenzenesulphonato(3-)]cuprate(1-)
CID 135666536
Benzenesulfonic acid, 4-(2-(5-(2-(5-chloro-2-hydroxyphenyl)diazenyl)-2,4-dihydroxyphenyl)diazenyl)-, sodium salt (1:1)
CID 135666621
Disodium 4,4'-((4,6-dihydroxy-1,3-phenylene)bis(azo))bis(benzenesulphonate)
CID 136075868
Sodium [4-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)azo]phenyl]azo]benzene-1-sulphonato(3-)]ferrate(1-)
CID 136146409
Sodium (3-((2,4-dihydroxy-5-((4-nitrophenyl)azo)phenyl)azo)-4-hydroxybenzenesulphonato(3-))cuprate(1-)
CID 136160663

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate (CID 170853658) is disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate is O=S(=O)([O-])c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The InChIKey is ROCXWHFNRMIAKN-JXYRNBIZSA-L. The full InChI is InChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b21-19+,22-20+;;.
What are the key properties of disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?
disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 522.43 g/mol, XLogP of -2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-hydroxy-2-oxido-5-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 170853658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).