4-[(2-sulfanylphenyl)diazenyl]benzoic acid

C13H10N2O2S — CID 175186091

IUPAC4-[(2-sulfanylphenyl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccccc2S)cc1
InChIInChI=1S/C13H10N2O2S/c16-13(17)9-5-7-10(8-6-9)14-15-11-3-1-2-4-12(11)18/h1-8,18H,(H,16,17)/b15-14+
InChIKeyXPIGZNMMDXXIGH-CCEZHUSRSA-N
MW258.30 g/mol
LogP4.09
Rot. Bonds3

About 4-[(2-sulfanylphenyl)diazenyl]benzoic acid

4-[(2-sulfanylphenyl)diazenyl]benzoic acid (PubChem CID 175186091) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-[(2-sulfanylphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-sulfanylphenyl)diazenyl]benzoic acid
PubChem CID175186091
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name4-[(2-sulfanylphenyl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccccc2S)cc1
InChIInChI=1S/C13H10N2O2S/c16-13(17)9-5-7-10(8-6-9)14-15-11-3-1-2-4-12(11)18/h1-8,18H,(H,16,17)/b15-14+
InChIKeyXPIGZNMMDXXIGH-CCEZHUSRSA-N
XLogP4.09
TPSA62.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-phenyldiazenylbenzoic acid
CID 15276
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
4-(1-phenylethyldiazenyl)benzoic acid
CID 91596137
[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid
CID 158699237
4-[(3-hydroxyphenyl)diazenyl]benzoic acid
CID 101366550
3-phenyldiazenylbenzoic acid
CID 555783
ethane;1-(4-phenyldiazenylphenyl)ethanone
CID 165138177
4-(trifluoromethyldiazenyl)benzoic acid
CID 21236546
terephthalic acid
CID 160582437
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol
CID 136638028

Frequently Asked Questions

What is the IUPAC name of 4-[(2-sulfanylphenyl)diazenyl]benzoic acid?
The IUPAC name of 4-[(2-sulfanylphenyl)diazenyl]benzoic acid (CID 175186091) is 4-[(2-sulfanylphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(2-sulfanylphenyl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(2-sulfanylphenyl)diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccccc2S)cc1.
What is the InChIKey of 4-[(2-sulfanylphenyl)diazenyl]benzoic acid?
The InChIKey is XPIGZNMMDXXIGH-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-13(17)9-5-7-10(8-6-9)14-15-11-3-1-2-4-12(11)18/h1-8,18H,(H,16,17)/b15-14+.
What are the key properties of 4-[(2-sulfanylphenyl)diazenyl]benzoic acid?
4-[(2-sulfanylphenyl)diazenyl]benzoic acid has a molecular weight of 258.30 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-sulfanylphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 175186091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).