2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid

C19H18N2O4S — CID 135714424

IUPAC2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(/N=N/c2c(C)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C19H18N2O4S/c1-11-4-6-15-14(8-11)10-13(3)18(19(15)22)21-20-16-7-5-12(2)9-17(16)26(23,24)25/h4-10,22H,1-3H3,(H,23,24,25)/b21-20+
InChIKeyGUNUWSCORJEAHM-QZQOTICOSA-N
MW370.43 g/mol
LogP5.13
Rot. Bonds3

About 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid

2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 135714424) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
PubChem CID135714424
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
SMILESCc1ccc(/N=N/c2c(C)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C19H18N2O4S/c1-11-4-6-15-14(8-11)10-13(3)18(19(15)22)21-20-16-7-5-12(2)9-17(16)26(23,24)25/h4-10,22H,1-3H3,(H,23,24,25)/b21-20+
InChIKeyGUNUWSCORJEAHM-QZQOTICOSA-N
XLogP5.13
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.13
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

2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
CID 135714446
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;4-amino-3-[(5-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136658587
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid
CID 136648813
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid (CID 135714424) is 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid is Cc1ccc(/N=N/c2c(C)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is GUNUWSCORJEAHM-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-4-6-15-14(8-11)10-13(3)18(19(15)22)21-20-16-7-5-12(2)9-17(16)26(23,24)25/h4-10,22H,1-3H3,(H,23,24,25)/b21-20+.
What are the key properties of 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid?
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 370.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 135714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).