6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C22H24N2O4S — CID 136742454

IUPAC6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCC(C)c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C(C)C)c1O
InChIInChI=1S/C22H24N2O4S/c1-13(2)20-11-18(12-21(14(3)4)22(20)25)24-23-17-7-5-16-10-19(29(26,27)28)8-6-15(16)9-17/h5-14,25H,1-4H3,(H,26,27,28)/b24-23+
InChIKeyBMKITPGVAPLYKL-WCWDXBQESA-N
MW412.51 g/mol
LogP6.45
Rot. Bonds5

About 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid

6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136742454) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136742454
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCC(C)c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C(C)C)c1O
InChIInChI=1S/C22H24N2O4S/c1-13(2)20-11-18(12-21(14(3)4)22(20)25)24-23-17-7-5-16-10-19(29(26,27)28)8-6-15(16)9-17/h5-14,25H,1-4H3,(H,26,27,28)/b24-23+
InChIKeyBMKITPGVAPLYKL-WCWDXBQESA-N
XLogP6.45
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136742454) is 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid is CC(C)c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C(C)C)c1O.
What is the InChIKey of 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is BMKITPGVAPLYKL-WCWDXBQESA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13(2)20-11-18(12-21(14(3)4)22(20)25)24-23-17-7-5-16-10-19(29(26,27)28)8-6-15(16)9-17/h5-14,25H,1-4H3,(H,26,27,28)/b24-23+.
What are the key properties of 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 412.51 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136742454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).