4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid

C14H13ClN3O9PS — CID 135507286

IUPAC4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H13ClN3O9PS/c1-7-13(20)9(5-19)10(6-27-28(21,22)23)14(16-7)18-17-12-4-8(29(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)/b18-17+
InChIKeyJNYMRYXWUVNWPM-ISLYRVAYSA-N
MW465.76 g/mol
LogP2.83
Rot. Bonds7

About 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid

4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 135507286) has the molecular formula C14H13ClN3O9PS and a molecular weight of 465.76 g/mol. Its IUPAC name is 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID135507286
Molecular FormulaC14H13ClN3O9PS
Molecular Weight465.76 g/mol
Exact Mass464.98
IUPAC Name4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H13ClN3O9PS/c1-7-13(20)9(5-19)10(6-27-28(21,22)23)14(16-7)18-17-12-4-8(29(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)/b18-17+
InChIKeyJNYMRYXWUVNWPM-ISLYRVAYSA-N
XLogP2.83
TPSA196.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-(4-Formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)diazenyl)-1,3-benzenedisulfonic acid
CID 4881
Isoppads
CID 3978952
[(2Z)-2-[(4-chloro-3-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate
CID 135545444
Ppads tetrasodium salt
CID 135484645
2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid
CID 135544334
(4-Formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
CID 135995991
Ppads(4-)
CID 5034182
MRS 2211 sodium salt hydrate
CID 135405867
2-[[4-Formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
CID 3978951
4-Chloro-3-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzenesulfonic acid
CID 135406521
4-Chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135528154
4-Chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135539057

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (CID 135507286) is 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is JNYMRYXWUVNWPM-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H13ClN3O9PS/c1-7-13(20)9(5-19)10(6-27-28(21,22)23)14(16-7)18-17-12-4-8(29(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)/b18-17+.
What are the key properties of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 465.76 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135507286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).