4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid

C19H18N2O4S — CID 135600701

IUPAC4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCC(C)c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc1O
InChIInChI=1S/C19H18N2O4S/c1-12(2)16-11-13(7-9-18(16)22)20-21-17-8-10-19(26(23,24)25)15-6-4-3-5-14(15)17/h3-12,22H,1-2H3,(H,23,24,25)/b21-20+
InChIKeyGJVROPWYESHVLA-QZQOTICOSA-N
MW370.43 g/mol
LogP5.33
Rot. Bonds4

About 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid

4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135600701) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID135600701
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCC(C)c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc1O
InChIInChI=1S/C19H18N2O4S/c1-12(2)16-11-13(7-9-18(16)22)20-21-17-8-10-19(26(23,24)25)15-6-4-3-5-14(15)17/h3-12,22H,1-2H3,(H,23,24,25)/b21-20+
InChIKeyGJVROPWYESHVLA-QZQOTICOSA-N
XLogP5.33
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.33
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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Related Compounds

CID 137242223
CID 137242223
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
4-[(4-hydroxyphenyl)diazenyl]-2-propan-2-ylphenol
CID 136932765
2-[(4-hydroxynaphthalen-1-yl)diazenyl]anthracene-9,10-dione
CID 136661095
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid (CID 135600701) is 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid is CC(C)c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is GJVROPWYESHVLA-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12(2)16-11-13(7-9-18(16)22)20-21-17-8-10-19(26(23,24)25)15-6-4-3-5-14(15)17/h3-12,22H,1-2H3,(H,23,24,25)/b21-20+.
What are the key properties of 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid?
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 370.43 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135600701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).