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

C14H16ClN3O12P2S — CID 135528154

IUPAC4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H16ClN3O12P2S/c1-7-13(19)9(5-29-31(20,21)22)10(6-30-32(23,24)25)14(16-7)18-17-12-4-8(33(26,27)28)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H2,20,21,22)(H2,23,24,25)(H,26,27,28)/b18-17+
InChIKeyIANSGZBOXIJPDE-ISLYRVAYSA-N
MW547.76 g/mol
LogP2.63
Rot. Bonds9

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

4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (PubChem CID 135528154) has the molecular formula C14H16ClN3O12P2S and a molecular weight of 547.76 g/mol. Its IUPAC name is 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
PubChem CID135528154
Molecular FormulaC14H16ClN3O12P2S
Molecular Weight547.76 g/mol
Exact Mass546.96
IUPAC Name4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H16ClN3O12P2S/c1-7-13(19)9(5-29-31(20,21)22)10(6-30-32(23,24)25)14(16-7)18-17-12-4-8(33(26,27)28)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H2,20,21,22)(H2,23,24,25)(H,26,27,28)/b18-17+
InChIKeyIANSGZBOXIJPDE-ISLYRVAYSA-N
XLogP2.63
TPSA245.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
CID 177375416
2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 171378381
CID 137218434
CID 137218434
4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
CID 135439961
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
CID 137003119
CID 137235039
CID 137235039
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
6-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742448
6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742455
CID 170841645
CID 170841645
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136768381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid (CID 135528154) is 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O.
What is the InChIKey of 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
The InChIKey is IANSGZBOXIJPDE-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H16ClN3O12P2S/c1-7-13(19)9(5-29-31(20,21)22)10(6-30-32(23,24)25)14(16-7)18-17-12-4-8(33(26,27)28)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H2,20,21,22)(H2,23,24,25)(H,26,27,28)/b18-17+.
What are the key properties of 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid?
4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid has a molecular weight of 547.76 g/mol, XLogP of 2.63, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135528154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).