5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid

C13H13N3O9S3 — CID 154320120

IUPAC5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C13H13N3O9S3/c1-7-2-11(14)13(28(23,24)25)6-12(7)16-15-8-3-9(26(17,18)19)5-10(4-8)27(20,21)22/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+
InChIKeySEQIERVCZUZUEY-FOCLMDBBSA-N
MW451.46 g/mol
LogP1.73
Rot. Bonds5

About 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid

5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 154320120) has the molecular formula C13H13N3O9S3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID154320120
Molecular FormulaC13H13N3O9S3
Molecular Weight451.46 g/mol
Exact Mass450.98
IUPAC Name5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C13H13N3O9S3/c1-7-2-11(14)13(28(23,24)25)6-12(7)16-15-8-3-9(26(17,18)19)5-10(4-8)27(20,21)22/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+
InChIKeySEQIERVCZUZUEY-FOCLMDBBSA-N
XLogP1.73
TPSA213.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 91548900
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
CID 170844942
CID 170844942
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
CID 58820481
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
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
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid (CID 154320120) is 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid is Cc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is SEQIERVCZUZUEY-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N3O9S3/c1-7-2-11(14)13(28(23,24)25)6-12(7)16-15-8-3-9(26(17,18)19)5-10(4-8)27(20,21)22/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+.
What are the key properties of 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 451.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 154320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).