2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid

C15H15N2O12PS2 — CID 171378381

IUPAC2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C15H15N2O12PS2/c1-8-4-12(11(7-29-30(20,21)22)10(6-18)15(8)19)16-17-13-5-9(31(23,24)25)2-3-14(13)32(26,27)28/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyIQUSWQZNUWQQPF-WUKNDPDISA-N
MW510.40 g/mol
LogP2.03
Rot. Bonds8

About 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid

2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 171378381) has the molecular formula C15H15N2O12PS2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID171378381
Molecular FormulaC15H15N2O12PS2
Molecular Weight510.40 g/mol
Exact Mass509.98
IUPAC Name2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C15H15N2O12PS2/c1-8-4-12(11(7-29-30(20,21)22)10(6-18)15(8)19)16-17-13-5-9(31(23,24)25)2-3-14(13)32(26,27)28/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyIQUSWQZNUWQQPF-WUKNDPDISA-N
XLogP2.03
TPSA237.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
CID 177375416
4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135528154
CID 137218434
CID 137218434
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
CID 137003119
2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89165069
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
CID 170841645
CID 170841645
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
CID 136629439
2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid
CID 101143095
6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742455
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889

Frequently Asked Questions

What is the IUPAC name of 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid (CID 171378381) is 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid is Cc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is IQUSWQZNUWQQPF-WUKNDPDISA-N. The full InChI is InChI=1S/C15H15N2O12PS2/c1-8-4-12(11(7-29-30(20,21)22)10(6-18)15(8)19)16-17-13-5-9(31(23,24)25)2-3-14(13)32(26,27)28/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+.
What are the key properties of 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 510.40 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 171378381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).