5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid

C15H15N3O5S — CID 86059603

IUPAC5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H15N3O5S/c1-18(2)11-5-8-14(13(9-11)15(19)20)17-16-10-3-6-12(7-4-10)24(21,22)23/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/b17-16+
InChIKeyYNXOTLODICHJNC-WUKNDPDISA-N
MW349.37 g/mol
LogP3.11
Rot. Bonds5

About 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid

5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid (PubChem CID 86059603) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
PubChem CID86059603
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H15N3O5S/c1-18(2)11-5-8-14(13(9-11)15(19)20)17-16-10-3-6-12(7-4-10)24(21,22)23/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/b17-16+
InChIKeyYNXOTLODICHJNC-WUKNDPDISA-N
XLogP3.11
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
4-[[4-(dimethylamino)phenyl]diazenyl]-3-nitrosobenzoic acid
CID 88907308
2-[[2-chloro-4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 11093530
4-[[4-(dimethylamino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonyl chloride
CID 90859043
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
CID 168726206
CID 170845739
CID 170845739
CID 137241911
CID 137241911
CID 137177090
CID 137177090
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 165363694

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid (CID 86059603) is 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is YNXOTLODICHJNC-WUKNDPDISA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-18(2)11-5-8-14(13(9-11)15(19)20)17-16-10-3-6-12(7-4-10)24(21,22)23/h3-9H,1-2H3,(H,19,20)(H,21,22,23)/b17-16+.
What are the key properties of 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid?
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 349.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 86059603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).