4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid

C13H13N3O4S — CID 88756347

IUPAC4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1
InChIInChI=1S/C13H13N3O4S/c1-20-13-8-11(21(17,18)19)6-7-12(13)16-15-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+
InChIKeyMHVXAIIQXHODLC-FOCLMDBBSA-N
MW307.33 g/mol
LogP2.94
Rot. Bonds4

About 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid

4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid (PubChem CID 88756347) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
PubChem CID88756347
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1
InChIInChI=1S/C13H13N3O4S/c1-20-13-8-11(21(17,18)19)6-7-12(13)16-15-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+
InChIKeyMHVXAIIQXHODLC-FOCLMDBBSA-N
XLogP2.94
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
CID 88757229
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
CID 170841645
CID 170841645
CID 170845335
CID 170845335
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
CID 170841644
CID 170841644
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[(3,4-dimethylphenyl)diazenyl]-3-methoxyaniline
CID 118049560

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid?
The IUPAC name of 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid (CID 88756347) is 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid?
The canonical SMILES for 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid is COc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1.
What is the InChIKey of 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid?
The InChIKey is MHVXAIIQXHODLC-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-20-13-8-11(21(17,18)19)6-7-12(13)16-15-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+.
What are the key properties of 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid?
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 88756347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).