[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid

C14H14N3O12PS2 — CID 136825213

IUPAC[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid
SMILESO=C(c1c(O)c(CS(=O)(=O)O)nc(/N=N/c2ccccc2)c1COP(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C14H14N3O12PS2/c18-12-10(7-31(23,24)25)15-13(17-16-8-4-2-1-3-5-8)9(6-29-30(20,21)22)11(12)14(19)32(26,27)28/h1-5,18H,6-7H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyGOBAYIHXCPNCFH-WUKNDPDISA-N
MW511.38 g/mol
LogP1.23
Rot. Bonds8

About [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid

[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid (PubChem CID 136825213) has the molecular formula C14H14N3O12PS2 and a molecular weight of 511.38 g/mol. Its IUPAC name is [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid.

Molecular Properties

Compound Name[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid
PubChem CID136825213
Molecular FormulaC14H14N3O12PS2
Molecular Weight511.38 g/mol
Exact Mass510.98
IUPAC Name[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid
SMILESO=C(c1c(O)c(CS(=O)(=O)O)nc(/N=N/c2ccccc2)c1COP(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C14H14N3O12PS2/c18-12-10(7-31(23,24)25)15-13(17-16-8-4-2-1-3-5-8)9(6-29-30(20,21)22)11(12)14(19)32(26,27)28/h1-5,18H,6-7H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyGOBAYIHXCPNCFH-WUKNDPDISA-N
XLogP1.23
TPSA250.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 51.23
H-Bond Donors ≤ 55
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 4881
CID 4881
CID 3978952
CID 3978952
CID 5052387
CID 5052387
CID 135484645
CID 135484645
CID 135500108
CID 135500108
CID 135544334
CID 135544334
CID 135995991
CID 135995991
CID 136016331
CID 136016331
CID 5034182
CID 5034182
CID 135507286
CID 135507286
CID 135519523
CID 135519523
CID 3978951
CID 3978951

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid?
The IUPAC name of [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid (CID 136825213) is [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid.
What is the SMILES notation for [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid?
The canonical SMILES for [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid is O=C(c1c(O)c(CS(=O)(=O)O)nc(/N=N/c2ccccc2)c1COP(=O)(O)O)S(=O)(=O)O.
What is the InChIKey of [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid?
The InChIKey is GOBAYIHXCPNCFH-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N3O12PS2/c18-12-10(7-31(23,24)25)15-13(17-16-8-4-2-1-3-5-8)9(6-29-30(20,21)22)11(12)14(19)32(26,27)28/h1-5,18H,6-7H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+.
What are the key properties of [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid?
[5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid has a molecular weight of 511.38 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-phenyldiazenyl-3-(phosphonooxymethyl)-6-(sulfomethyl)-4-pyridinyl]-oxomethanesulfonic acid is sourced from PubChem (CID 136825213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).