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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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).