4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C14H14N2O7S2 — CID 89359765

IUPAC4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H14N2O7S2/c1-9-7-13(23-2)12(8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8H,1-2H3,(H,17,18,19)(H,20,21,22)/b16-15+
InChIKeyQFQHRDMNTVPFAM-FOCLMDBBSA-N
MW386.41 g/mol
LogP2.91
Rot. Bonds5

About 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 89359765) has the molecular formula C14H14N2O7S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID89359765
Molecular FormulaC14H14N2O7S2
Molecular Weight386.41 g/mol
Exact Mass386.02
IUPAC Name4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H14N2O7S2/c1-9-7-13(23-2)12(8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8H,1-2H3,(H,17,18,19)(H,20,21,22)/b16-15+
InChIKeyQFQHRDMNTVPFAM-FOCLMDBBSA-N
XLogP2.91
TPSA142.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

CID 170841645
CID 170841645
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
CID 156592243
CID 156592243
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
CID 88757229
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
CID 6441783
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
CID 170841644
CID 170841644

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 89359765) is 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is COc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is QFQHRDMNTVPFAM-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H14N2O7S2/c1-9-7-13(23-2)12(8-14(9)25(20,21)22)16-15-10-3-5-11(6-4-10)24(17,18)19/h3-8H,1-2H3,(H,17,18,19)(H,20,21,22)/b16-15+.
What are the key properties of 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 386.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89359765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).