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

C14H13ClN3O8PS — CID 135539057

IUPAC4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H13ClN3O8PS/c1-7-13(20)9(5-19)10(6-27(21,22)23)14(16-7)18-17-12-4-8(28(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)/b18-17+
InChIKeyATSGCKPXOYZTMH-ISLYRVAYSA-N
MW449.77 g/mol
LogP2.90
Rot. Bonds6

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

4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 135539057) has the molecular formula C14H13ClN3O8PS and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID135539057
Molecular FormulaC14H13ClN3O8PS
Molecular Weight449.77 g/mol
Exact Mass448.98
IUPAC Name4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H13ClN3O8PS/c1-7-13(20)9(5-19)10(6-27(21,22)23)14(16-7)18-17-12-4-8(28(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)/b18-17+
InChIKeyATSGCKPXOYZTMH-ISLYRVAYSA-N
XLogP2.90
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.77
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (CID 135539057) is 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(CP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is ATSGCKPXOYZTMH-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H13ClN3O8PS/c1-7-13(20)9(5-19)10(6-27(21,22)23)14(16-7)18-17-12-4-8(28(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-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 449.77 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135539057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).