[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate

C27H26N2O4S — CID 123268296

IUPAC[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate
SMILESCCC(CC)(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(O)c3c2C=CC(=[N+]=[N-])C3)cc1
InChIInChI=1S/C27H26N2O4S/c1-3-27(4-2,19-8-6-5-7-9-19)20-10-13-22(14-11-20)33-34(31,32)26-17-16-25(30)24-18-21(29-28)12-15-23(24)26/h5-17,30H,3-4,18H2,1-2H3
InChIKeySLEHZDYWOUJDPK-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.51
Rot. Bonds7

About [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate

[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate (PubChem CID 123268296) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate
PubChem CID123268296
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate
SMILESCCC(CC)(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(O)c3c2C=CC(=[N+]=[N-])C3)cc1
InChIInChI=1S/C27H26N2O4S/c1-3-27(4-2,19-8-6-5-7-9-19)20-10-13-22(14-11-20)33-34(31,32)26-17-16-25(30)24-18-21(29-28)12-15-23(24)26/h5-17,30H,3-4,18H2,1-2H3
InChIKeySLEHZDYWOUJDPK-UHFFFAOYSA-N
XLogP5.51
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
CID 59266994
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 87486185
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
CID 87298411
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
CID 173098310
phenyl 1-hydroxynaphthalene-2-sulfonate
CID 56636181
2-ethylhexyl 3-diazo-4-oxonaphthalene-1-sulfonate;hexyl 3-diazo-4-oxonaphthalene-1-sulfonate;methyl 4-(3-diazo-4-oxonaphthalen-1-yl)sulfonyloxybenzoate;2-phenoxyethyl 3-diazo-4-oxonaphthalene-1-sulfonate;[4-(2-phenylpropan-2-yl)phenyl] 3-diazo-4-oxonaphthalene-1-sulfonate;[4-(2,4,4-trimethylpentan-2-yl)phenyl] 3-diazo-4-oxonaphthalene-1-sulfonate;[4-(2,4,4-trimethylpentan-2-yl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
CID 159214277
2-[2-hydroxy-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-4-(2-phenylpropan-2-yl)phenol
CID 14848714
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate?
The IUPAC name of [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate (CID 123268296) is [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate.
What is the SMILES notation for [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate?
The canonical SMILES for [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate is CCC(CC)(c1ccccc1)c1ccc(OS(=O)(=O)c2ccc(O)c3c2C=CC(=[N+]=[N-])C3)cc1.
What is the InChIKey of [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate?
The InChIKey is SLEHZDYWOUJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-3-27(4-2,19-8-6-5-7-9-19)20-10-13-22(14-11-20)33-34(31,32)26-17-16-25(30)24-18-21(29-28)12-15-23(24)26/h5-17,30H,3-4,18H2,1-2H3.
What are the key properties of [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate?
[4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate has a molecular weight of 474.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpentan-3-yl)phenyl] 6-diazo-4-hydroxy-5H-naphthalene-1-sulfonate is sourced from PubChem (CID 123268296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).