6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid

C18H16N2O4S — CID 136742455

IUPAC6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C)c1O
InChIInChI=1S/C18H16N2O4S/c1-11-7-16(8-12(2)18(11)21)20-19-15-5-3-14-10-17(25(22,23)24)6-4-13(14)9-15/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+
InChIKeyBIUPOHKQQDLEBC-FMQUCBEESA-N
MW356.40 g/mol
LogP4.82
Rot. Bonds3

About 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid

6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136742455) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136742455
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C)c1O
InChIInChI=1S/C18H16N2O4S/c1-11-7-16(8-12(2)18(11)21)20-19-15-5-3-14-10-17(25(22,23)24)6-4-13(14)9-15/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+
InChIKeyBIUPOHKQQDLEBC-FMQUCBEESA-N
XLogP4.82
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.82
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

6-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742448
6-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136742454
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
4-[[4-[[4-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2,6-dimethylphenol
CID 136901382
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 21363114
6,7-dihydroxyanthracene-2-sulfonic acid
CID 141399641
6-sulfanylnaphthalene-2-sulfonic acid
CID 57069240
6-hydroxynaphthalene-2-sulfonic acid;nickel
CID 175470147
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136742455) is 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)cc(C)c1O.
What is the InChIKey of 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is BIUPOHKQQDLEBC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-7-16(8-12(2)18(11)21)20-19-15-5-3-14-10-17(25(22,23)24)6-4-13(14)9-15/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+.
What are the key properties of 6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid?
6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 356.40 g/mol, XLogP of 4.82, 3 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-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136742455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).