4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

C20H20N2O7S2 — CID 136912425

IUPAC4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(C)(C)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C20H20N2O7S2/c1-20(2,3)13-4-6-14(7-5-13)21-22-18-16-9-8-15(30(24,25)26)10-12(16)11-17(19(18)23)31(27,28)29/h4-11,23H,1-3H3,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyBKBFMIBIMAEDJE-QURGRASLSA-N
MW464.52 g/mol
LogP4.75
Rot. Bonds4

About 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136912425) has the molecular formula C20H20N2O7S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136912425
Molecular FormulaC20H20N2O7S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(C)(C)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C20H20N2O7S2/c1-20(2,3)13-4-6-14(7-5-13)21-22-18-16-9-8-15(30(24,25)26)10-12(16)11-17(19(18)23)31(27,28)29/h4-11,23H,1-3H3,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyBKBFMIBIMAEDJE-QURGRASLSA-N
XLogP4.75
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.75
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

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
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
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-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (CID 136912425) is 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is CC(C)(C)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is BKBFMIBIMAEDJE-QURGRASLSA-N. The full InChI is InChI=1S/C20H20N2O7S2/c1-20(2,3)13-4-6-14(7-5-13)21-22-18-16-9-8-15(30(24,25)26)10-12(16)11-17(19(18)23)31(27,28)29/h4-11,23H,1-3H3,(H,24,25,26)(H,27,28,29)/b22-21+.
What are the key properties of 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 464.52 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136912425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).