4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid

C11H13N7O4S — CID 89270814

IUPAC4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1c(N)nc(N)nc1N
InChIInChI=1S/C11H13N7O4S/c1-22-7-3-2-5(23(19,20)21)4-6(7)17-18-8-9(12)15-11(14)16-10(8)13/h2-4H,1H3,(H,19,20,21)(H6,12,13,14,15,16)/b18-17+
InChIKeyKPKNFPVFEVOMTJ-ISLYRVAYSA-N
MW339.34 g/mol
LogP0.89
Rot. Bonds4

About 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid

4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid (PubChem CID 89270814) has the molecular formula C11H13N7O4S and a molecular weight of 339.34 g/mol. Its IUPAC name is 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid
PubChem CID89270814
Molecular FormulaC11H13N7O4S
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1c(N)nc(N)nc1N
InChIInChI=1S/C11H13N7O4S/c1-22-7-3-2-5(23(19,20)21)4-6(7)17-18-8-9(12)15-11(14)16-10(8)13/h2-4H,1H3,(H,19,20,21)(H6,12,13,14,15,16)/b18-17+
InChIKeyKPKNFPVFEVOMTJ-ISLYRVAYSA-N
XLogP0.89
TPSA192.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.89
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
CID 170841645
CID 170841645
2-methoxy-5-sulfobenzenediazonium
CID 134929744
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
CID 156592243
CID 156592243
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid (CID 89270814) is 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid is COc1ccc(S(=O)(=O)O)cc1/N=N/c1c(N)nc(N)nc1N.
What is the InChIKey of 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The InChIKey is KPKNFPVFEVOMTJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C11H13N7O4S/c1-22-7-3-2-5(23(19,20)21)4-6(7)17-18-8-9(12)15-11(14)16-10(8)13/h2-4H,1H3,(H,19,20,21)(H6,12,13,14,15,16)/b18-17+.
What are the key properties of 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid?
4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid has a molecular weight of 339.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89270814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).