4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid

C13H9F3N2O4S — CID 136865561

IUPAC4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4S/c14-13(15,16)9-3-1-2-4-10(9)17-18-11-7-8(23(20,21)22)5-6-12(11)19/h1-7,19H,(H,20,21,22)/b18-17+
InChIKeyVTJQKDGLYKMOBR-ISLYRVAYSA-N
MW346.29 g/mol
LogP4.07
Rot. Bonds3

About 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid

4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136865561) has the molecular formula C13H9F3N2O4S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID136865561
Molecular FormulaC13H9F3N2O4S
Molecular Weight346.29 g/mol
Exact Mass346.02
IUPAC Name4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4S/c14-13(15,16)9-3-1-2-4-10(9)17-18-11-7-8(23(20,21)22)5-6-12(11)19/h1-7,19H,(H,20,21,22)/b18-17+
InChIKeyVTJQKDGLYKMOBR-ISLYRVAYSA-N
XLogP4.07
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
chromium;bis(3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid);hydron
CID 163360142
6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136857512
CID 170843215
CID 170843215
3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
CID 137181497
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid (CID 136865561) is 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(/N=N/c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is VTJQKDGLYKMOBR-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-3-1-2-4-10(9)17-18-11-7-8(23(20,21)22)5-6-12(11)19/h1-7,19H,(H,20,21,22)/b18-17+.
What are the key properties of 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid?
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 346.29 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136865561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).