sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate

C17H11F3N3NaO4S — CID 135565106

IUPACsodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H12F3N3O4S.Na/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16;/h1-8,24H,21H2,(H,25,26,27);/q;+1/p-1/b23-22+;
InChIKeyZJKLNUHASXGERK-PGCQSHBKSA-M
MW433.34 g/mol
LogP1.47
Rot. Bonds3

About sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate

sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 135565106) has the molecular formula C17H11F3N3NaO4S and a molecular weight of 433.34 g/mol. Its IUPAC name is sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID135565106
Molecular FormulaC17H11F3N3NaO4S
Molecular Weight433.34 g/mol
Exact Mass433.03
IUPAC Namesodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H12F3N3O4S.Na/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16;/h1-8,24H,21H2,(H,25,26,27);/q;+1/p-1/b23-22+;
InChIKeyZJKLNUHASXGERK-PGCQSHBKSA-M
XLogP1.47
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

7-Amino-4-hydroxy-2-naphthalenesulfonic acid
CID 6868
2-Amino-8-hydroxynaphthalene-6-sulfonic acid
CID 7022
Azo fuchsine
CID 19116
8-Amino-4-hydroxynaphthalene-2-sulphonic acid
CID 68106
Monosodium 8-amino-1-naphthol-3,6-disulfonate
CID 23664361
Monosodium 8-amino-1-naphthol-3,6-disulfonate monohydrate
CID 60196419
Disodium 2-phenylazo-3,5-naphthalenedisulfonate
CID 135421794
2-naphthalenesulfonic acid, 6-amino-4-hydroxy-5-((4-nitro-2-sulfophenyl)azo)-, disodium salt
CID 135764771
4-Amino-5-hydroxy-1,7-naphthalenedisulfonic acid
CID 67224
2-Naphthalenesulfonic acid, 6-amino-5-[2-[2-[(cyclohexylmethylamino)sulfonyl]phenyl]diazenyl]-4-hydroxy-, sodium salt (1:1)
CID 135764918
2,7-naphthalenedisulfonic acid, 4-amino-3-((4-aminophenyl)azo)-5-hydroxy-6-(phenylazo)-, disodium salt
CID 135482787
Disodium 6-amino-5-[(4-amino-2-sulphonatophenyl)azo]-4-hydroxynaphthalene-2-sulphonate
CID 80695

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 135565106) is sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F.[Na+].
What is the InChIKey of sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is ZJKLNUHASXGERK-PGCQSHBKSA-M. The full InChI is InChI=1S/C17H12F3N3O4S.Na/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16;/h1-8,24H,21H2,(H,25,26,27);/q;+1/p-1/b23-22+;.
What are the key properties of sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate?
sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 433.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135565106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).