6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

C17H12F3N3O4S — CID 136857512

IUPAC6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESNc1ccc2c(S(=O)(=O)O)ccc(O)c2c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)10-3-1-2-4-12(10)22-23-16-11(21)6-5-9-14(28(25,26)27)8-7-13(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+
InChIKeyYLPXQIOBXWHKAI-GHVJWSGMSA-N
MW411.36 g/mol
LogP4.81
Rot. Bonds3

About 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136857512) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID136857512
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESNc1ccc2c(S(=O)(=O)O)ccc(O)c2c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)10-3-1-2-4-12(10)22-23-16-11(21)6-5-9-14(28(25,26)27)8-7-13(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+
InChIKeyYLPXQIOBXWHKAI-GHVJWSGMSA-N
XLogP4.81
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
5,8-diamino-4-hydroxynaphthalene-1-sulfonic acid
CID 86234936
CID 137242223
CID 137242223
8-hydroxypyrene-1-sulfonic acid
CID 87461805
5-[[4-[1-[4-[(2,8-dihydroxy-5-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-1-sulfonic acid
CID 136818470
4-aminonaphthalene-1-sulfonic acid
CID 6790
5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136502386
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 18343806

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 136857512) is 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1ccc2c(S(=O)(=O)O)ccc(O)c2c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is YLPXQIOBXWHKAI-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)10-3-1-2-4-12(10)22-23-16-11(21)6-5-9-14(28(25,26)27)8-7-13(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+.
What are the key properties of 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 411.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).