3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C17H11F3N2O7S2 — CID 136829688

IUPAC3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C(F)(F)F)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C17H11F3N2O7S2/c18-17(19,20)12-3-1-2-4-13(12)21-22-15-11-6-5-10(30(24,25)26)7-9(11)8-14(16(15)23)31(27,28)29/h1-8,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyWNARFLVFJGMREW-QURGRASLSA-N
MW476.41 g/mol
LogP4.47
Rot. Bonds4

About 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136829688) has the molecular formula C17H11F3N2O7S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136829688
Molecular FormulaC17H11F3N2O7S2
Molecular Weight476.41 g/mol
Exact Mass476.00
IUPAC Name3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C(F)(F)F)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C17H11F3N2O7S2/c18-17(19,20)12-3-1-2-4-13(12)21-22-15-11-6-5-10(30(24,25)26)7-9(11)8-14(16(15)23)31(27,28)29/h1-8,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyWNARFLVFJGMREW-QURGRASLSA-N
XLogP4.47
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 2749992
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136829688) is 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C(F)(F)F)c(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is WNARFLVFJGMREW-QURGRASLSA-N. The full InChI is InChI=1S/C17H11F3N2O7S2/c18-17(19,20)12-3-1-2-4-13(12)21-22-15-11-6-5-10(30(24,25)26)7-9(11)8-14(16(15)23)31(27,28)29/h1-8,23H,(H,24,25,26)(H,27,28,29)/b22-21+.
What are the key properties of 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 476.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136829688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).